GENERAL INFO

Title: C_38_R_1_38_R_1_38_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487159
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11P
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 H7 1.087547
C1 P2 1.592367
P2 C5 1.924740
P2 C3 1.921583
C3 H9 1.091154
C3 C4 1.509843
C3 H8 1.096008
C4 H12 1.088280
C4 H11 1.088034
C4 H10 1.099805
C5 H13 1.091009
C5 H14 1.096205
C5 C6 1.508434
C6 H15 1.088157
C6 H16 1.099972
C6 H17 1.088055

Total SCF energy

Value Units
Total Energy -536.77096996 Eh
Nuclear Repulsion 293.66281615 Eh
Electronic Energy -830.43378611 Eh
One Electron Energy -1294.90143129 Eh
Two Electron Energy 464.46764518 Eh
Potential Energy -1071.47994725 Eh
Kinetic Energy 534.70897729 Eh
Virial Ratio 2.00385629

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.40230 0.47116 0.06886
y -6.45674 7.65065 1.19390
z 0.43277 -0.50158 -0.06881
μ [Debye] 3.04473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -536.77096996 Eh
Dispersion correction -0.0080167 Eh
Final Single Point Energy -536.76127384 Eh
Nuclear Repulsion 293.66281615 Eh
Zero point vibrational energy 0.1465642 Eh
Total enthalpy -536.60391029 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01275315 Eh
Rotational entropy 0.01324389 Eh
Translational entropy 0.01890091 Eh
Final entropy 0.04489794 Eh
Final Gibbs free energy -536.64880823 Eh

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