GENERAL INFO

Title: Dicrotophos_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385136
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 1.603529
P1 O2 1.604551
P1 O5 1.464668
P1 O4 1.590396
O2 C8 1.381613
O3 C14 1.422257
O4 C15 1.422579
O6 C10 1.217548
N7 C13 1.442164
N7 C10 1.364435
N7 C12 1.443116
C8 C9 1.333911
C8 C11 1.486515
C9 H16 1.081826
C9 C10 1.483473
C11 H18 1.090779
C11 H17 1.083536
C11 H19 1.091112
C12 H20 1.093432
C12 H22 1.092518
C12 H21 1.084865
C13 H25 1.091159
C13 H23 1.094731
C13 H24 1.086913
C14 H27 1.092156
C14 H26 1.087522
C14 H28 1.089672
C15 H30 1.090556
C15 H31 1.090721
C15 H29 1.087097

Total SCF energy

Value Units
Total Energy -1086.91008268 Eh
Nuclear Repulsion 1252.26023498 Eh
Electronic Energy -2339.17031765 Eh
One Electron Energy -3979.08090221 Eh
Two Electron Energy 1639.91058456 Eh
Potential Energy -2169.85701238 Eh
Kinetic Energy 1082.94692971 Eh
Virial Ratio 2.00365960
Dispersion correction -0.012583721 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.01970 -11.53239 0.48731
y -0.04878 0.27566 0.22688
z -8.22321 6.80028 -1.42293
μ [Debye] 3.86628

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91008268 Eh
Final Single Point Energy -1086.9226664
Nuclear Repulsion 1252.26023498 Eh
Dispersion correction -0.012583721 Eh

Report data Creative Commons License
This HTML file Creative Commons License