GENERAL INFO

Title: Dicrotophos_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385072
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 O2 1.604306
P1 O4 1.582659
P1 O5 1.475661
P1 O3 1.588954
O2 C8 1.393122
O3 C14 1.434804
O4 C15 1.436522
O6 C10 1.233336
N7 C12 1.448580
N7 C13 1.450152
N7 C10 1.343857
C8 C11 1.484050
C8 C9 1.330682
C9 C10 1.482069
C9 H16 1.083752
C11 H19 1.084472
C11 H18 1.091649
C11 H17 1.090654
C12 H22 1.088411
C12 H20 1.091784
C12 H21 1.086188
C13 H24 1.089815
C13 H23 1.086299
C13 H25 1.091418
C14 H28 1.085863
C14 H26 1.089735
C14 H27 1.089089
C15 H30 1.089616
C15 H31 1.086108
C15 H29 1.089067

Solvation input

CPCM Dielectric -0.04775802Eh

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 -1086.92973154 Eh
Nuclear Repulsion 1255.54863632 Eh
Electronic Energy -2342.47836786 Eh
One Electron Energy -3986.01116543 Eh
Two Electron Energy 1643.53279757 Eh
Potential Energy -2169.81167517 Eh
Kinetic Energy 1082.88194363 Eh
Virial Ratio 2.00373798
Dispersion correction -0.013343520 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.33709 -8.50724 -0.17015
y 1.10423 0.00387 1.10809
z 11.27924 -8.37583 2.90341
μ [Debye] 7.91093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92973154 Eh
Final Single Point Energy -1086.94307506
CPCM Dielectric -0.04775802 Eh
Nuclear Repulsion 1255.54863632 Eh
Dispersion correction -0.013343520 Eh

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