GENERAL INFO

Title: Monocrotophos_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382002
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 O3 1.586796
P1 O2 1.607657
P1 O5 1.469647
P1 O4 1.603116
O2 C8 1.382903
O3 C12 1.421829
O4 C13 1.425396
O6 C11 1.215876
N7 C14 1.439936
N7 H19 1.003622
N7 C11 1.358281
C8 C9 1.335940
C8 C10 1.484170
C9 C11 1.481660
C9 H15 1.084791
C10 H16 1.091643
C10 H17 1.083204
C10 H18 1.091700
C12 H21 1.091368
C12 H22 1.087008
C12 H20 1.090570
C13 H25 1.087675
C13 H24 1.090738
C13 H23 1.089229
C14 H26 1.092503
C14 H27 1.088212
C14 H28 1.088106

Total SCF energy

Value Units
Total Energy -1047.60687784 Eh
Nuclear Repulsion 1119.84222850 Eh
Electronic Energy -2167.44910635 Eh
One Electron Energy -3662.58381865 Eh
Two Electron Energy 1495.13471231 Eh
Potential Energy -2091.45917167 Eh
Kinetic Energy 1043.85229383 Eh
Virial Ratio 2.00359685
Dispersion correction -0.010795412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.96954 -7.38633 -0.41679
y 6.21664 -4.62670 1.58993
z -0.31989 1.31602 0.99614
μ [Debye] 4.88521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60687784 Eh
Final Single Point Energy -1047.61767325
Nuclear Repulsion 1119.8422285 Eh
Dispersion correction -0.010795412 Eh

Report data Creative Commons License
This HTML file Creative Commons License