GENERAL INFO

Title: Dicrotophos_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385143
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 1.614992
P1 O5 1.470278
P1 O4 1.588659
P1 O3 1.595609
O2 C8 1.376989
O3 C14 1.429972
O4 C15 1.422062
O6 C10 1.216351
N7 C10 1.357693
N7 C13 1.441851
N7 C12 1.444404
C8 C11 1.489026
C8 C9 1.329381
C9 H16 1.085052
C9 C10 1.494123
C11 H18 1.091275
C11 H17 1.087139
C11 H19 1.091485
C12 H22 1.091784
C12 H20 1.085006
C12 H21 1.093447
C13 H24 1.093316
C13 H23 1.092816
C13 H25 1.085264
C14 H27 1.089874
C14 H26 1.088013
C14 H28 1.089727
C15 H31 1.090393
C15 H29 1.087126
C15 H30 1.091773

Total SCF energy

Value Units
Total Energy -1086.90985273 Eh
Nuclear Repulsion 1262.78421330 Eh
Electronic Energy -2349.69406603 Eh
One Electron Energy -4000.23048657 Eh
Two Electron Energy 1650.53642054 Eh
Potential Energy -2169.85878552 Eh
Kinetic Energy 1082.94893278 Eh
Virial Ratio 2.00365753
Dispersion correction -0.013918325 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.60181 -12.06457 0.53724
y -3.42144 2.95145 -0.46999
z -0.78681 1.55827 0.77146
μ [Debye] 2.67151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.90985273 Eh
Final Single Point Energy -1086.92377106
Nuclear Repulsion 1262.7842133 Eh
Dispersion correction -0.013918325 Eh

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