GENERAL INFO

Title: Dicrotophos_CONF96_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385051
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 1.602093
P1 O5 1.476267
P1 O4 1.589176
P1 O3 1.584735
O2 C8 1.394236
O3 C14 1.436961
O4 C15 1.434476
O6 C10 1.231962
N7 C13 1.447859
N7 C12 1.449093
N7 C10 1.341298
C8 C11 1.485482
C8 C9 1.326306
C9 H16 1.085062
C9 C10 1.489954
C11 H17 1.086837
C11 H19 1.091549
C11 H18 1.090460
C12 H20 1.084303
C12 H21 1.091083
C12 H22 1.090933
C13 H25 1.090361
C13 H23 1.091523
C13 H24 1.084870
C14 H28 1.089563
C14 H26 1.089068
C14 H27 1.086256
C15 H31 1.089693
C15 H29 1.086137
C15 H30 1.089064

Solvation input

CPCM Dielectric -0.04915988Eh

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 -1086.92822601 Eh
Nuclear Repulsion 1254.60347436 Eh
Electronic Energy -2341.53170037 Eh
One Electron Energy -3984.29122178 Eh
Two Electron Energy 1642.75952141 Eh
Potential Energy -2169.80926799 Eh
Kinetic Energy 1082.88104198 Eh
Virial Ratio 2.00373742
Dispersion correction -0.013538204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.62460 -12.11210 1.51249
y -3.09552 2.87095 -0.22457
z -1.78230 0.95849 -0.82381
μ [Debye] 4.41478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92822601 Eh
Final Single Point Energy -1086.94176421
CPCM Dielectric -0.04915988 Eh
Nuclear Repulsion 1254.60347436 Eh
Dispersion correction -0.013538204 Eh

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