GENERAL INFO

Title: Dicrotophos_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385108
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 1.583199
P1 O5 1.473615
P1 O3 1.593214
P1 O2 1.606345
O2 C8 1.386675
O3 C14 1.433449
O4 C15 1.432598
O6 C10 1.227062
N7 C13 1.446782
N7 C10 1.344742
N7 C12 1.447351
C8 C9 1.327981
C8 C11 1.488203
C9 C10 1.488157
C9 H16 1.084631
C11 H18 1.087034
C11 H19 1.091065
C11 H17 1.092692
C12 H22 1.089782
C12 H21 1.085936
C12 H20 1.092772
C13 H24 1.085454
C13 H25 1.092230
C13 H23 1.091468
C14 H28 1.089890
C14 H26 1.090614
C14 H27 1.087034
C15 H29 1.087040
C15 H30 1.089810
C15 H31 1.090258

Solvation input

CPCM Dielectric -0.03752565Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.93172892 Eh
Nuclear Repulsion 1247.86368005 Eh
Electronic Energy -2334.79540897 Eh
One Electron Energy -3970.58440747 Eh
Two Electron Energy 1635.78899850 Eh
Potential Energy -2169.82283813 Eh
Kinetic Energy 1082.89110921 Eh
Virial Ratio 2.00373133
Dispersion correction -0.013604018 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.51589 -7.18722 -1.67132
y -1.88426 1.46012 -0.42414
z -8.33754 6.85473 -1.48281
μ [Debye] 5.78053

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93172892 Eh
Final Single Point Energy -1086.94533294
CPCM Dielectric -0.03752565 Eh
Nuclear Repulsion 1247.86368005 Eh
Dispersion correction -0.013604018 Eh

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