GENERAL INFO

Title: Dicrotophos_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385107
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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
P1 O4 1.593057
P1 O5 1.473792
P1 O2 1.605737
P1 O3 1.584033
O2 C8 1.387948
O3 C14 1.433106
O4 C15 1.433306
O6 C10 1.227634
N7 C13 1.447508
N7 C12 1.448110
N7 C10 1.344721
C8 C11 1.486920
C8 C9 1.327322
C9 C10 1.488204
C9 H16 1.084682
C11 H18 1.086956
C11 H17 1.091171
C11 H19 1.092870
C12 H20 1.088743
C12 H22 1.092274
C12 H21 1.085880
C13 H25 1.091308
C13 H23 1.092089
C13 H24 1.085421
C14 H27 1.090236
C14 H26 1.087100
C14 H28 1.089915
C15 H30 1.090015
C15 H31 1.086932
C15 H29 1.090815

Solvation input

CPCM Dielectric -0.03758761Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.93174149 Eh
Nuclear Repulsion 1250.18566735 Eh
Electronic Energy -2337.11740883 Eh
One Electron Energy -3975.28728200 Eh
Two Electron Energy 1638.16987317 Eh
Potential Energy -2169.82388414 Eh
Kinetic Energy 1082.89214266 Eh
Virial Ratio 2.00373038
Dispersion correction -0.013682497 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.08873 -7.69356 -1.60483
y 3.57797 -2.89864 0.67933
z 6.40127 -4.77378 1.62749
μ [Debye] 6.06083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93174149 Eh
Final Single Point Energy -1086.94542398
CPCM Dielectric -0.03758761 Eh
Nuclear Repulsion 1250.18566735 Eh
Dispersion correction -0.013682497 Eh

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