GENERAL INFO

Title: C_39_R_1_39_R_1_39_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487171
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20P2
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 H12 1.087967
C1 H13 1.088581
C1 C2 1.522233
C1 H14 1.087969
C2 P3 1.805023
C2 H16 1.096373
C2 H15 1.096440
P3 C6 1.603483
P3 C4 1.806884
C4 H17 1.091108
C4 H18 1.095913
C4 C5 1.532715
C5 H21 1.089058
C5 H19 1.088017
C5 H20 1.088371
C6 P7 1.603431
P7 C8 1.806994
P7 C10 1.804924
C8 H23 1.095806
C8 C9 1.533302
C8 H22 1.091231
C9 H24 1.088906
C9 H25 1.088051
C9 H26 1.088432
C10 H28 1.096632
C10 H27 1.096254
C10 C11 1.522486
C11 H29 1.087951
C11 H30 1.088602
C11 H31 1.088039

Total SCF energy

Value Units
Total Energy -1035.45446469 Eh
Nuclear Repulsion 829.37920317 Eh
Electronic Energy -1864.83366787 Eh
One Electron Energy -3035.14014975 Eh
Two Electron Energy 1170.30648189 Eh
Potential Energy -2066.80941100 Eh
Kinetic Energy 1031.35494630 Eh
Virial Ratio 2.00397489

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00392 -0.00155 0.00237
y -0.64190 0.77513 0.13323
z -0.22960 0.26867 0.03907
μ [Debye] 0.35297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1035.45446469 Eh
Dispersion correction -0.01781254 Eh
Final Single Point Energy -1035.43708511 Eh
Nuclear Repulsion 829.37920317 Eh
Zero point vibrational energy 0.27932 Eh
Total enthalpy -1035.13987719 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02592322 Eh
Rotational entropy 0.01520808 Eh
Translational entropy 0.01978182 Eh
Final entropy 0.06091313 Eh
Final Gibbs free energy -1035.20079032 Eh

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