GENERAL INFO

Title: Dicrotophos_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385115
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 1.472274
P1 O2 1.607874
P1 O4 1.583338
P1 O3 1.592137
O2 C8 1.375079
O3 C14 1.435027
O4 C15 1.432277
O6 C10 1.230582
N7 C13 1.448322
N7 C12 1.446346
N7 C10 1.350714
C8 C11 1.486420
C8 C9 1.337203
C9 H16 1.083356
C9 C10 1.478132
C11 H19 1.083379
C11 H17 1.091184
C11 H18 1.091555
C12 H20 1.092640
C12 H21 1.085433
C12 H22 1.091084
C13 H24 1.089446
C13 H25 1.093177
C13 H23 1.087168
C14 H27 1.086789
C14 H26 1.090551
C14 H28 1.089325
C15 H30 1.090159
C15 H29 1.089744
C15 H31 1.087140

Solvation input

CPCM Dielectric -0.03699291Eh

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 -1086.93251649 Eh
Nuclear Repulsion 1230.67001677 Eh
Electronic Energy -2317.60253326 Eh
One Electron Energy -3936.33328019 Eh
Two Electron Energy 1618.73074693 Eh
Potential Energy -2169.80810739 Eh
Kinetic Energy 1082.87559090 Eh
Virial Ratio 2.00374644
Dispersion correction -0.012259223 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.67227 -11.59865 0.07362
y -3.07104 2.97019 -0.10086
z 10.60661 -6.81491 3.79170
μ [Debye] 9.64296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93251649 Eh
Final Single Point Energy -1086.94477571
CPCM Dielectric -0.03699291 Eh
Nuclear Repulsion 1230.67001677 Eh
Dispersion correction -0.012259223 Eh

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