GENERAL INFO

Title: Monocrotophos_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382010
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14NO5P
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 1.611647
P1 O4 1.603533
P1 O5 1.463008
P1 O3 1.588126
O2 C8 1.373254
O3 C12 1.421347
O4 C13 1.424647
O6 C11 1.217100
N7 C14 1.437961
N7 H19 1.003875
N7 C11 1.359989
C8 C9 1.337195
C8 C10 1.487046
C9 H15 1.084590
C9 C11 1.478787
C10 H18 1.091264
C10 H16 1.083574
C10 H17 1.091270
C12 H21 1.091162
C12 H22 1.090246
C12 H20 1.087313
C13 H25 1.089102
C13 H23 1.086640
C13 H24 1.090923
C14 H26 1.092159
C14 H27 1.090815
C14 H28 1.085852

Total SCF energy

Value Units
Total Energy -1047.60678889 Eh
Nuclear Repulsion 1105.11473902 Eh
Electronic Energy -2152.72152791 Eh
One Electron Energy -3633.04229369 Eh
Two Electron Energy 1480.32076578 Eh
Potential Energy -2091.45562308 Eh
Kinetic Energy 1043.84883419 Eh
Virial Ratio 2.00360009
Dispersion correction -0.010423559 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.67194 -6.97684 -0.30490
y -3.00206 3.32739 0.32533
z -4.90259 3.05838 -1.84421
μ [Debye] 4.82266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60678889 Eh
Final Single Point Energy -1047.61721245
Nuclear Repulsion 1105.11473902 Eh
Dispersion correction -0.010423559 Eh

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