GENERAL INFO

Title: Dicrotophos_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385071
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 1.585197
P1 O5 1.476107
P1 O4 1.579523
P1 O2 1.613690
O2 C8 1.387753
O3 C14 1.436689
O4 C15 1.435671
O6 C10 1.233392
N7 C12 1.448362
N7 C13 1.450311
N7 C10 1.343424
C8 C11 1.484869
C8 C9 1.330401
C9 C10 1.481772
C9 H16 1.084706
C11 H18 1.085253
C11 H17 1.091955
C11 H19 1.091830
C12 H20 1.089325
C12 H21 1.092145
C12 H22 1.086281
C13 H23 1.091676
C13 H25 1.089604
C13 H24 1.086653
C14 H26 1.089771
C14 H27 1.086239
C14 H28 1.089427
C15 H29 1.086250
C15 H30 1.089341
C15 H31 1.089182

Solvation input

CPCM Dielectric -0.04605307Eh

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 -1086.93058604 Eh
Nuclear Repulsion 1252.72795947 Eh
Electronic Energy -2339.65854551 Eh
One Electron Energy -3980.66284626 Eh
Two Electron Energy 1641.00430075 Eh
Potential Energy -2169.80796781 Eh
Kinetic Energy 1082.87738178 Eh
Virial Ratio 2.00374299
Dispersion correction -0.013391576 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.82830 -9.93699 -1.10869
y -0.49893 0.46319 -0.03574
z -2.95478 1.95881 -0.99597
μ [Debye] 3.78928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93058604 Eh
Final Single Point Energy -1086.94397761
CPCM Dielectric -0.04605307 Eh
Nuclear Repulsion 1252.72795947 Eh
Dispersion correction -0.013391576 Eh

Report data Creative Commons License
This HTML file Creative Commons License