GENERAL INFO

Title: Dicrotophos_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385061
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 O5 1.476347
P1 O4 1.581541
P1 O3 1.590797
P1 O2 1.605279
O2 C8 1.392416
O3 C14 1.435631
O4 C15 1.435192
O6 C10 1.233182
N7 C12 1.448061
N7 C13 1.450030
N7 C10 1.344324
C8 C11 1.484049
C8 C9 1.331027
C9 C10 1.483269
C9 H16 1.083610
C11 H19 1.084314
C11 H17 1.091790
C11 H18 1.090886
C12 H21 1.091004
C12 H20 1.091186
C12 H22 1.084652
C13 H23 1.089119
C13 H24 1.086815
C13 H25 1.092051
C14 H27 1.089183
C14 H28 1.089675
C14 H26 1.086230
C15 H31 1.086325
C15 H29 1.088927
C15 H30 1.089479

Solvation input

CPCM Dielectric -0.04337180Eh

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 -1086.93018348 Eh
Nuclear Repulsion 1248.40587414 Eh
Electronic Energy -2335.33605762 Eh
One Electron Energy -3972.23646271 Eh
Two Electron Energy 1636.90040509 Eh
Potential Energy -2169.80671032 Eh
Kinetic Energy 1082.87652685 Eh
Virial Ratio 2.00374342
Dispersion correction -0.012771215 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.60121 -7.25315 -1.65194
y -1.20406 1.24546 0.04140
z -6.47126 5.49621 -0.97505
μ [Debye] 4.87690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93018348 Eh
Final Single Point Energy -1086.94295469
CPCM Dielectric -0.0433718 Eh
Nuclear Repulsion 1248.40587414 Eh
Dispersion correction -0.012771215 Eh

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