GENERAL INFO

Title: Dicrotophos_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385089
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 1.585685
P1 O3 1.585223
P1 O2 1.607210
P1 O5 1.478511
O2 C8 1.391474
O3 C14 1.436034
O4 C15 1.436643
O6 C10 1.233353
N7 C12 1.448552
N7 C13 1.449927
N7 C10 1.343669
C8 C9 1.330891
C8 C11 1.484946
C9 C10 1.482330
C9 H16 1.083683
C11 H18 1.084599
C11 H19 1.091993
C11 H17 1.090986
C12 H22 1.088829
C12 H20 1.085840
C12 H21 1.091770
C13 H23 1.089851
C13 H24 1.086495
C13 H25 1.091475
C14 H26 1.086165
C14 H27 1.088858
C14 H28 1.089523
C15 H30 1.089171
C15 H31 1.089904
C15 H29 1.086161

Solvation input

CPCM Dielectric -0.04113085Eh

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 -1086.92985021 Eh
Nuclear Repulsion 1245.63961235 Eh
Electronic Energy -2332.56946255 Eh
One Electron Energy -3966.84703503 Eh
Two Electron Energy 1634.27757247 Eh
Potential Energy -2169.80907402 Eh
Kinetic Energy 1082.87922381 Eh
Virial Ratio 2.00374061
Dispersion correction -0.012536517 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.99868 -9.13330 -1.13461
y 4.96275 -3.43171 1.53104
z -3.98105 3.59454 -0.38651
μ [Debye] 4.94235

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92985021 Eh
Final Single Point Energy -1086.94238672
CPCM Dielectric -0.04113085 Eh
Nuclear Repulsion 1245.63961235 Eh
Dispersion correction -0.012536517 Eh

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