GENERAL INFO

Title: Dicrotophos_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385102
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 1.586704
P1 O5 1.475682
P1 O3 1.586257
P1 O2 1.607957
O2 C8 1.388773
O3 C14 1.434286
O4 C15 1.434258
O6 C10 1.229036
N7 C12 1.446256
N7 C13 1.447985
N7 C10 1.348218
C8 C9 1.333089
C8 C11 1.486335
C9 C10 1.482003
C9 H16 1.083422
C11 H18 1.085356
C11 H17 1.090516
C11 H19 1.092097
C12 H22 1.090806
C12 H20 1.085837
C12 H21 1.092778
C13 H23 1.089880
C13 H25 1.092909
C13 H24 1.087115
C14 H28 1.089670
C14 H27 1.086864
C14 H26 1.090153
C15 H30 1.089695
C15 H31 1.090551
C15 H29 1.086835

Solvation input

CPCM Dielectric -0.03503837Eh

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 -1086.93286469 Eh
Nuclear Repulsion 1238.70376433 Eh
Electronic Energy -2325.63662903 Eh
One Electron Energy -3953.04542038 Eh
Two Electron Energy 1627.40879135 Eh
Potential Energy -2169.82087024 Eh
Kinetic Energy 1082.88800554 Eh
Virial Ratio 2.00373525
Dispersion correction -0.012113078 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.58788 -10.02436 -0.43649
y 1.42968 -0.81052 0.61917
z -5.08165 2.59332 -2.48833
μ [Debye] 6.61145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93286469 Eh
Final Single Point Energy -1086.94497777
CPCM Dielectric -0.03503837 Eh
Nuclear Repulsion 1238.70376433 Eh
Dispersion correction -0.012113078 Eh

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