GENERAL INFO

Title: Dicrotophos_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385086
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 1.477395
P1 O4 1.583514
P1 O2 1.609349
P1 O3 1.585132
O2 C8 1.380800
O3 C14 1.436842
O4 C15 1.437590
O6 C10 1.234700
N7 C12 1.447772
N7 C13 1.450131
N7 C10 1.347080
C8 C11 1.486506
C8 C9 1.336589
C9 C10 1.477816
C9 H16 1.083356
C11 H19 1.083234
C11 H17 1.090342
C11 H18 1.091513
C12 H22 1.091492
C12 H21 1.090634
C12 H20 1.084826
C13 H24 1.086504
C13 H25 1.088775
C13 H23 1.092206
C14 H28 1.089002
C14 H27 1.089740
C14 H26 1.086132
C15 H29 1.088923
C15 H31 1.089476
C15 H30 1.086023

Solvation input

CPCM Dielectric -0.04242884Eh

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 -1086.92907862 Eh
Nuclear Repulsion 1225.03298019 Eh
Electronic Energy -2311.96205881 Eh
One Electron Energy -3925.53832676 Eh
Two Electron Energy 1613.57626795 Eh
Potential Energy -2169.80398789 Eh
Kinetic Energy 1082.87490927 Eh
Virial Ratio 2.00374389
Dispersion correction -0.011889841 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.81481 -10.46666 -0.65185
y 2.59867 -2.37938 0.21929
z -4.83843 2.76165 -2.07678
μ [Debye] 5.56068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92907862 Eh
Final Single Point Energy -1086.94096846
CPCM Dielectric -0.04242884 Eh
Nuclear Repulsion 1225.03298019 Eh
Dispersion correction -0.011889841 Eh

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