GENERAL INFO

Title: Dicrotophos_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385064
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 O4 1.585890
P1 O5 1.478378
P1 O3 1.584868
P1 O2 1.607670
O2 C8 1.394210
O3 C14 1.437732
O4 C15 1.437974
O6 C10 1.233547
N7 C12 1.448985
N7 C13 1.450360
N7 C10 1.344126
C8 C9 1.332612
C8 C11 1.485030
C9 C10 1.481809
C9 H16 1.083404
C11 H18 1.084989
C11 H17 1.090256
C11 H19 1.091897
C12 H22 1.089224
C12 H20 1.086057
C12 H21 1.092041
C13 H23 1.089329
C13 H25 1.091532
C13 H24 1.086253
C14 H28 1.088886
C14 H27 1.086021
C14 H26 1.089411
C15 H30 1.088868
C15 H31 1.089851
C15 H29 1.086020

Solvation input

CPCM Dielectric -0.04527110Eh

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 -1086.92982398 Eh
Nuclear Repulsion 1238.56605376 Eh
Electronic Energy -2325.49587774 Eh
One Electron Energy -3952.94401772 Eh
Two Electron Energy 1627.44813998 Eh
Potential Energy -2169.80280144 Eh
Kinetic Energy 1082.87297746 Eh
Virial Ratio 2.00374637
Dispersion correction -0.012169653 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.69288 -10.11353 -0.42065
y 1.04491 -0.43810 0.60681
z -5.12486 2.38307 -2.74179
μ [Debye] 7.21735

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92982398 Eh
Final Single Point Energy -1086.94199363
CPCM Dielectric -0.0452711 Eh
Nuclear Repulsion 1238.56605376 Eh
Dispersion correction -0.012169653 Eh

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