GENERAL INFO

Title: Dicrotophos_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385058
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 1.602929
P1 O5 1.475451
P1 O3 1.589526
P1 O4 1.585572
O2 C8 1.390937
O3 C14 1.435170
O4 C15 1.437114
O6 C10 1.233488
N7 C13 1.450218
N7 C10 1.344389
N7 C12 1.447889
C8 C9 1.331297
C8 C11 1.486924
C9 H16 1.084145
C9 C10 1.481984
C11 H19 1.085528
C11 H17 1.089837
C11 H18 1.091532
C12 H22 1.089682
C12 H20 1.092161
C12 H21 1.085679
C13 H25 1.089576
C13 H23 1.091736
C13 H24 1.086223
C14 H27 1.090004
C14 H26 1.086453
C14 H28 1.089058
C15 H31 1.086261
C15 H29 1.089118
C15 H30 1.089639

Solvation input

CPCM Dielectric -0.04847284Eh

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 -1086.92982281 Eh
Nuclear Repulsion 1250.25992795 Eh
Electronic Energy -2337.18975076 Eh
One Electron Energy -3975.76992358 Eh
Two Electron Energy 1638.58017283 Eh
Potential Energy -2169.80462599 Eh
Kinetic Energy 1082.87480318 Eh
Virial Ratio 2.00374468
Dispersion correction -0.012876121 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.70489 -11.62294 1.08194
y -1.05151 1.50250 0.45099
z -6.74542 4.97974 -1.76568
μ [Debye] 5.38695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92982281 Eh
Final Single Point Energy -1086.94269893
CPCM Dielectric -0.04847284 Eh
Nuclear Repulsion 1250.25992795 Eh
Dispersion correction -0.012876121 Eh

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