GENERAL INFO

Title: Dicrotophos_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385101
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 O3 1.585880
P1 O2 1.604849
P1 O5 1.472566
P1 O4 1.591564
O2 C8 1.386945
O3 C14 1.433386
O4 C15 1.433042
O6 C10 1.229791
N7 C13 1.449233
N7 C10 1.349387
N7 C12 1.446082
C8 C11 1.486806
C8 C9 1.333533
C9 H16 1.082315
C9 C10 1.480236
C11 H17 1.085054
C11 H19 1.092515
C11 H18 1.090251
C12 H22 1.091940
C12 H21 1.091706
C12 H20 1.084889
C13 H25 1.088694
C13 H23 1.093010
C13 H24 1.087819
C14 H28 1.090123
C14 H26 1.086932
C14 H27 1.090123
C15 H29 1.089442
C15 H31 1.086627
C15 H30 1.089983

Solvation input

CPCM Dielectric -0.03612048Eh

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 -1086.93227598 Eh
Nuclear Repulsion 1249.68912111 Eh
Electronic Energy -2336.62139709 Eh
One Electron Energy -3974.62992120 Eh
Two Electron Energy 1638.00852411 Eh
Potential Energy -2169.82182441 Eh
Kinetic Energy 1082.88954843 Eh
Virial Ratio 2.00373328
Dispersion correction -0.012712876 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.29989 -10.61236 0.68752
y -2.39498 2.55660 0.16162
z -4.18660 3.12585 -1.06075
μ [Debye] 3.23917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93227598 Eh
Final Single Point Energy -1086.94498886
CPCM Dielectric -0.03612048 Eh
Nuclear Repulsion 1249.68912111 Eh
Dispersion correction -0.012712876 Eh

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