GENERAL INFO

Title: Dicrotophos_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385057
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 1.590585
P1 O5 1.478660
P1 O3 1.582389
P1 O2 1.609804
O2 C8 1.395321
O3 C14 1.436098
O4 C15 1.435792
O6 C10 1.233692
N7 C12 1.447828
N7 C10 1.342757
N7 C13 1.448867
C8 C9 1.330290
C8 C11 1.486678
C9 H16 1.084343
C9 C10 1.484890
C11 H19 1.085643
C11 H18 1.091806
C11 H17 1.090276
C12 H21 1.090722
C12 H20 1.084729
C12 H22 1.091420
C13 H24 1.089740
C13 H23 1.086214
C13 H25 1.091704
C14 H26 1.089613
C14 H28 1.089678
C14 H27 1.085870
C15 H29 1.089962
C15 H31 1.088777
C15 H30 1.086614

Solvation input

CPCM Dielectric -0.04308508Eh

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 -1086.92765996 Eh
Nuclear Repulsion 1251.53536004 Eh
Electronic Energy -2338.46302000 Eh
One Electron Energy -3978.60092997 Eh
Two Electron Energy 1640.13790997 Eh
Potential Energy -2169.80724411 Eh
Kinetic Energy 1082.87958416 Eh
Virial Ratio 2.00373825
Dispersion correction -0.013165107 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.26510 -11.63828 0.62682
y 3.76382 -3.32552 0.43829
z 4.61320 -1.94825 2.66495
μ [Debye] 7.04722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92765996 Eh
Final Single Point Energy -1086.94082506
CPCM Dielectric -0.04308508 Eh
Nuclear Repulsion 1251.53536004 Eh
Dispersion correction -0.013165107 Eh

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