GENERAL INFO

Title: Dicrotophos_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385066
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 1.612573
P1 O4 1.578178
P1 O3 1.588712
P1 O5 1.476097
O2 C8 1.390500
O3 C14 1.435882
O4 C15 1.435760
O6 C10 1.233842
N7 C13 1.450511
N7 C10 1.344072
N7 C12 1.448737
C8 C11 1.484914
C8 C9 1.332752
C9 H16 1.083652
C9 C10 1.481120
C11 H18 1.084447
C11 H19 1.092042
C11 H17 1.090476
C12 H21 1.088067
C12 H20 1.091190
C12 H22 1.086015
C13 H23 1.089518
C13 H25 1.091629
C13 H24 1.086039
C14 H26 1.088178
C14 H28 1.085466
C14 H27 1.087601
C15 H29 1.089200
C15 H30 1.088860
C15 H31 1.086014

Solvation input

CPCM Dielectric -0.04710959Eh

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 -1086.92892416 Eh
Nuclear Repulsion 1252.32363794 Eh
Electronic Energy -2339.25256210 Eh
One Electron Energy -3979.85973298 Eh
Two Electron Energy 1640.60717087 Eh
Potential Energy -2169.81225758 Eh
Kinetic Energy 1082.88333342 Eh
Virial Ratio 2.00373594
Dispersion correction -0.012925707 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.13737 -13.83884 1.29854
y 5.68505 -2.56516 3.11989
z 6.14311 -3.83003 2.31308
μ [Debye] 10.40903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92892416 Eh
Final Single Point Energy -1086.94184987
CPCM Dielectric -0.04710959 Eh
Nuclear Repulsion 1252.32363794 Eh
Dispersion correction -0.012925707 Eh

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