GENERAL INFO

Title: Dicrotophos_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385140
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 O3 1.592820
P1 O5 1.468668
P1 O4 1.591738
P1 O2 1.609331
O2 C8 1.385886
O3 C14 1.423857
O4 C15 1.424722
O6 C10 1.217623
N7 C10 1.364380
N7 C12 1.442737
N7 C13 1.442693
C8 C9 1.333592
C8 C11 1.485428
C9 C10 1.483719
C9 H16 1.082587
C11 H18 1.083605
C11 H17 1.091927
C11 H19 1.091134
C12 H20 1.092315
C12 H22 1.084837
C12 H21 1.093399
C13 H25 1.094304
C13 H24 1.091045
C13 H23 1.086633
C14 H27 1.091302
C14 H26 1.087002
C14 H28 1.090241
C15 H29 1.090506
C15 H31 1.086621
C15 H30 1.089356

Total SCF energy

Value Units
Total Energy -1086.91225656 Eh
Nuclear Repulsion 1241.58288756 Eh
Electronic Energy -2328.49514412 Eh
One Electron Energy -3957.99938946 Eh
Two Electron Energy 1629.50424534 Eh
Potential Energy -2169.86772135 Eh
Kinetic Energy 1082.95546479 Eh
Virial Ratio 2.00365370
Dispersion correction -0.012049876 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.99036 -10.25371 -0.26336
y 0.63586 -0.51695 0.11891
z 4.43509 -2.82469 1.61040
μ [Debye] 4.15869

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91225656 Eh
Final Single Point Energy -1086.92430643
Nuclear Repulsion 1241.58288756 Eh
Dispersion correction -0.012049876 Eh

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