GENERAL INFO

Title: C_35_R_1_35_R_1_35_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487123
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3P
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 P2 1.634657
C1 H3 1.102759
P2 H4 1.427957
P2 H5 1.427960

Total SCF energy

Value Units
Total Energy -379.67982823 Eh
Nuclear Repulsion 49.00646770 Eh
Electronic Energy -428.68629593 Eh
One Electron Energy -607.23512958 Eh
Two Electron Energy 178.54883365 Eh
Potential Energy -758.72724057 Eh
Kinetic Energy 379.04741234 Eh
Virial Ratio 2.00166843

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.60809 -0.31164 0.29645
y -0.00269 0.00125 -0.00144
z -0.00126 0.00073 -0.00054
μ [Debye] 0.75352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -379.67982823 Eh
Dispersion correction -0.00128392 Eh
Final Single Point Energy -379.67774942 Eh
Nuclear Repulsion 49.0064677 Eh
Zero point vibrational energy 0.02795719 Eh
Total enthalpy -379.6450808 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0013838 Eh
Rotational entropy 0.00937253 Eh
Translational entropy 0.01777174 Eh
Final entropy 0.02852807 Eh
Final Gibbs free energy -379.67360888 Eh

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