GENERAL INFO

Title: Heptenophos_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383179
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.705730
P2 O5 1.580833
P2 O6 1.471516
P2 O3 1.625419
P2 O4 1.577983
O3 C10 1.350378
O4 C14 1.434042
O5 C15 1.435408
C7 C10 1.506813
C7 C8 1.570709
C7 H16 1.090709
C7 C9 1.537484
C8 C11 1.506752
C8 H17 1.091915
C8 C12 1.495681
C9 C13 1.501729
C9 H19 1.092970
C9 H18 1.091131
C10 C11 1.326946
C12 H20 1.082468
C12 C13 1.329456
C13 H21 1.083441
C14 H23 1.089317
C14 H22 1.086803
C14 H24 1.090218
C15 H27 1.089735
C15 H25 1.089778
C15 H26 1.086788

Solvation input

CPCM Dielectric -0.02287831Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.78211709 Eh
Nuclear Repulsion 1333.10283065 Eh
Electronic Energy -2785.88494774 Eh
One Electron Energy -4647.46900632 Eh
Two Electron Energy 1861.58405858 Eh
Potential Energy -2901.29121074 Eh
Kinetic Energy 1448.50909365 Eh
Virial Ratio 2.00294995
Dispersion correction -0.012391752 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.84850 2.07151 -0.77699
y 3.88781 -5.26048 -1.37267
z -8.93134 8.50110 -0.43024
μ [Debye] 4.15570

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78211709 Eh
Final Single Point Energy -1452.79450885
CPCM Dielectric -0.02287831 Eh
Nuclear Repulsion 1333.10283065 Eh
Dispersion correction -0.012391752 Eh

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