There are many programs for this purpose, but entering the appropriate data and verifying the results by survey or measurement is necessary for the program's results to be correct.
It depends on the details you have in your hands and the details you want to calculate.
For simple energy consumption, Sefaira (sketchup) is quite good.
You can go further with Open studio and/or EnergyPlus (for detailed HVAC), natural ventilation, heat water, solar panels and etc. For CFD analysis you can use either Ansys Fluent or Butterfly (Ladybug tools series).
You can count on DesingBuilder and IES-VE for both CFD and detailed energy analysis. They also provide thermal comfort, CO2 Concentration (Indoor air quality), lighting comfort outputs.
For simple optimization aims, you can use DesingBuilder and IES-VE too.
Finally, for opensource and free parametric designing, numerical simulating and enjoying the building performance analysis, you can use Rhinoceros-Grasshopper-Ladybug tools (this may be quit time consuming). you can have all above mentioned features except CFD in (Ladybug tools).
A complex question. Different software can be used. It is important to have real climate data for the location. It is also necessary to have some experience in building assessment. A person who has never done building assessment will not get good results even if he has the best software.