GENERAL INFO

Title: Dicrotophos_CONF86_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385053
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 1.615823
P1 O5 1.474785
P1 O3 1.587517
P1 O4 1.577192
O2 C8 1.389201
O3 C14 1.435715
O4 C15 1.436534
O6 C10 1.234405
N7 C13 1.449522
N7 C10 1.343206
N7 C12 1.448024
C8 C9 1.332501
C8 C11 1.485006
C9 H16 1.083558
C9 C10 1.482105
C11 H19 1.091125
C11 H18 1.084530
C11 H17 1.092762
C12 H22 1.091264
C12 H20 1.084793
C12 H21 1.090610
C13 H24 1.086496
C13 H25 1.089021
C13 H23 1.091917
C14 H28 1.089896
C14 H27 1.086183
C14 H26 1.089366
C15 H30 1.086683
C15 H29 1.087878
C15 H31 1.088179

Solvation input

CPCM Dielectric -0.04898638Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.92797901 Eh
Nuclear Repulsion 1270.42058104 Eh
Electronic Energy -2357.34856005 Eh
One Electron Energy -4015.46928177 Eh
Two Electron Energy 1658.12072172 Eh
Potential Energy -2169.79574908 Eh
Kinetic Energy 1082.86777007 Eh
Virial Ratio 2.00374950
Dispersion correction -0.014190095 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.93895 -15.32302 2.61592
y 1.43717 -0.48314 0.95403
z -7.81309 5.18876 -2.62433
μ [Debye] 9.72561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92797901 Eh
Final Single Point Energy -1086.9421691
CPCM Dielectric -0.04898638 Eh
Nuclear Repulsion 1270.42058104 Eh
Dispersion correction -0.014190095 Eh

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