GENERAL INFO

Title: Dicrotophos_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385123
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 1.579763
P1 O3 1.584042
P1 O5 1.472536
P1 O2 1.618504
O2 C8 1.380180
O3 C14 1.434180
O4 C15 1.432787
O6 C10 1.229788
N7 C12 1.446189
N7 C13 1.447497
N7 C10 1.348844
C8 C11 1.487050
C8 C9 1.334402
C9 C10 1.483055
C9 H16 1.084104
C11 H19 1.083926
C11 H17 1.091827
C11 H18 1.091986
C12 H22 1.092300
C12 H21 1.092015
C12 H20 1.085246
C13 H25 1.087028
C13 H23 1.089865
C13 H24 1.093231
C14 H26 1.090281
C14 H27 1.086971
C14 H28 1.090068
C15 H30 1.090218
C15 H29 1.086973
C15 H31 1.089427

Solvation input

CPCM Dielectric -0.03630154Eh

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 -1086.93367103 Eh
Nuclear Repulsion 1236.55736891 Eh
Electronic Energy -2323.49103994 Eh
One Electron Energy -3948.18974147 Eh
Two Electron Energy 1624.69870153 Eh
Potential Energy -2169.80995420 Eh
Kinetic Energy 1082.87628317 Eh
Virial Ratio 2.00374686
Dispersion correction -0.012575397 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.30482 -11.65709 -0.35227
y -1.71419 0.95353 -0.76066
z -6.30885 4.16861 -2.14025
μ [Debye] 5.84246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93367103 Eh
Final Single Point Energy -1086.94624643
CPCM Dielectric -0.03630154 Eh
Nuclear Repulsion 1236.55736891 Eh
Dispersion correction -0.012575397 Eh

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