GENERAL INFO

Title: Heptenophos_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383173
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 1.703613
P2 O3 1.612148
P2 O5 1.587095
P2 O4 1.586895
P2 O6 1.472778
O3 C10 1.354570
O4 C14 1.434517
O5 C15 1.434951
C7 C10 1.502815
C7 H16 1.090292
C7 C9 1.535089
C7 C8 1.571003
C8 H17 1.091711
C8 C11 1.507660
C8 C12 1.496423
C9 H18 1.091920
C9 H19 1.093157
C9 C13 1.502262
C10 C11 1.327146
C12 H20 1.082423
C12 C13 1.329834
C13 H21 1.083412
C14 H23 1.086524
C14 H22 1.089363
C14 H24 1.088937
C15 H27 1.086779
C15 H25 1.090094
C15 H26 1.090308

Solvation input

CPCM Dielectric -0.02301274Eh

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 -1452.78017761 Eh
Nuclear Repulsion 1359.25961951 Eh
Electronic Energy -2812.03979712 Eh
One Electron Energy -4699.86915464 Eh
Two Electron Energy 1887.82935751 Eh
Potential Energy -2901.29119529 Eh
Kinetic Energy 1448.51101768 Eh
Virial Ratio 2.00294727
Dispersion correction -0.013128905 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.30945 0.51158 0.82103
y 11.92178 -11.13091 0.79087
z 8.12884 -6.47644 1.65241
μ [Debye] 5.10264

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78017761 Eh
Final Single Point Energy -1452.79330652
CPCM Dielectric -0.02301274 Eh
Nuclear Repulsion 1359.25961951 Eh
Dispersion correction -0.013128905 Eh

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