GENERAL INFO

Title: Dicrotophos_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385077
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 1.475024
P1 O2 1.607049
P1 O4 1.582563
P1 O3 1.589801
O2 C8 1.379858
O3 C14 1.436236
O4 C15 1.435734
O6 C10 1.234743
N7 C13 1.450486
N7 C10 1.347371
N7 C12 1.448133
C8 C11 1.485868
C8 C9 1.336761
C9 H16 1.083305
C9 C10 1.477126
C11 H17 1.083436
C11 H18 1.090218
C11 H19 1.091529
C12 H21 1.091741
C12 H22 1.085154
C12 H20 1.090991
C13 H25 1.092185
C13 H24 1.088926
C13 H23 1.086600
C14 H26 1.086192
C14 H28 1.089868
C14 H27 1.089162
C15 H29 1.089539
C15 H31 1.089175
C15 H30 1.086329

Solvation input

CPCM Dielectric -0.04763454Eh

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 -1086.92924491 Eh
Nuclear Repulsion 1227.31410257 Eh
Electronic Energy -2314.24334747 Eh
One Electron Energy -3929.84721621 Eh
Two Electron Energy 1615.60386873 Eh
Potential Energy -2169.79298543 Eh
Kinetic Energy 1082.86374052 Eh
Virial Ratio 2.00375440
Dispersion correction -0.012199810 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.62502 -10.88336 -0.25835
y -2.61930 2.51978 -0.09953
z 10.17330 -6.12746 4.04584
μ [Debye] 10.30775

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92924491 Eh
Final Single Point Energy -1086.94144472
CPCM Dielectric -0.04763454 Eh
Nuclear Repulsion 1227.31410257 Eh
Dispersion correction -0.012199810 Eh

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