GENERAL INFO

Title: Dicrotophos_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385073
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 O5 1.474030
P1 O4 1.579989
P1 O3 1.584260
P1 O2 1.616248
O2 C8 1.378611
O3 C14 1.435452
O4 C15 1.435616
O6 C10 1.233535
N7 C12 1.448376
N7 C13 1.450175
N7 C10 1.344631
C8 C9 1.333738
C8 C11 1.486192
C9 H16 1.083355
C9 C10 1.481484
C11 H19 1.084121
C11 H17 1.090742
C11 H18 1.092023
C12 H22 1.088926
C12 H20 1.092130
C12 H21 1.086162
C13 H24 1.090018
C13 H23 1.086514
C13 H25 1.091496
C14 H28 1.086751
C14 H27 1.088993
C14 H26 1.088249
C15 H30 1.088926
C15 H29 1.089372
C15 H31 1.086393

Solvation input

CPCM Dielectric -0.05073041Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.92860606 Eh
Nuclear Repulsion 1258.48816586 Eh
Electronic Energy -2345.41677191 Eh
One Electron Energy -3991.87708458 Eh
Two Electron Energy 1646.46031267 Eh
Potential Energy -2169.78657751 Eh
Kinetic Energy 1082.85797146 Eh
Virial Ratio 2.00375916
Dispersion correction -0.013621236 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.60321 -9.01032 -1.40712
y -4.10929 3.30768 -0.80161
z -5.22890 4.10273 -1.12617
μ [Debye] 5.01374

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92860606 Eh
Final Single Point Energy -1086.94222729
CPCM Dielectric -0.05073041 Eh
Nuclear Repulsion 1258.48816586 Eh
Dispersion correction -0.013621236 Eh

Report data Creative Commons License
This HTML file Creative Commons License