GENERAL INFO

Title: Dicrotophos_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385133
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 1.581509
P1 O5 1.472247
P1 O3 1.584459
P1 O2 1.617366
O2 C8 1.377448
O3 C14 1.434072
O4 C15 1.432715
O6 C10 1.228987
N7 C12 1.445716
N7 C13 1.447522
N7 C10 1.347390
C8 C11 1.486024
C8 C9 1.332964
C9 C10 1.483985
C9 H16 1.084236
C11 H17 1.084116
C11 H18 1.092148
C11 H19 1.091129
C12 H22 1.089683
C12 H21 1.092488
C12 H20 1.085697
C13 H25 1.090979
C13 H23 1.086989
C13 H24 1.092437
C14 H27 1.089605
C14 H28 1.086289
C14 H26 1.089448
C15 H30 1.086902
C15 H29 1.089480
C15 H31 1.090247

Solvation input

CPCM Dielectric -0.03462490Eh

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 -1086.93430335 Eh
Nuclear Repulsion 1254.38885119 Eh
Electronic Energy -2341.32315454 Eh
One Electron Energy -3983.93157062 Eh
Two Electron Energy 1642.60841609 Eh
Potential Energy -2169.82302918 Eh
Kinetic Energy 1082.88872583 Eh
Virial Ratio 2.00373591
Dispersion correction -0.013049382 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.23260 -9.40670 -1.17410
y -0.99166 1.12483 0.13317
z -0.96332 1.18285 0.21953
μ [Debye] 3.05485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93430335 Eh
Final Single Point Energy -1086.94735273
CPCM Dielectric -0.0346249 Eh
Nuclear Repulsion 1254.38885119 Eh
Dispersion correction -0.013049382 Eh

Report data Creative Commons License
This HTML file Creative Commons License