GENERAL INFO

Title: Dicrotophos_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385110
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 O2 1.603594
P1 O4 1.586068
P1 O5 1.473073
P1 O3 1.592523
O2 C8 1.388323
O3 C14 1.434201
O4 C15 1.434620
O6 C10 1.228345
N7 C12 1.446018
N7 C13 1.447169
N7 C10 1.346804
C8 C11 1.485316
C8 C9 1.330674
C9 C10 1.485240
C9 H16 1.083896
C11 H17 1.084931
C11 H18 1.091159
C11 H19 1.092402
C12 H21 1.090611
C12 H22 1.092836
C12 H20 1.086065
C13 H25 1.090634
C13 H24 1.086871
C13 H23 1.092680
C14 H28 1.089561
C14 H26 1.086698
C14 H27 1.090713
C15 H31 1.090010
C15 H29 1.086744
C15 H30 1.090070

Solvation input

CPCM Dielectric -0.03710870Eh

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 -1086.93271523 Eh
Nuclear Repulsion 1257.48593130 Eh
Electronic Energy -2344.41864653 Eh
One Electron Energy -3989.75072386 Eh
Two Electron Energy 1645.33207733 Eh
Potential Energy -2169.81813063 Eh
Kinetic Energy 1082.88541540 Eh
Virial Ratio 2.00373751
Dispersion correction -0.013342712 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.60098 -8.62299 -0.02201
y 0.98186 0.07138 1.05324
z 11.46874 -8.63469 2.83405
μ [Debye] 7.68517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93271523 Eh
Final Single Point Energy -1086.94605794
CPCM Dielectric -0.0371087 Eh
Nuclear Repulsion 1257.4859313 Eh
Dispersion correction -0.013342712 Eh

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