GENERAL INFO

Title: Dicrotophos_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385124
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 O2 1.616698
P1 O3 1.580776
P1 O4 1.584855
P1 O5 1.472013
O2 C8 1.375787
O3 C14 1.433606
O4 C15 1.432983
O6 C10 1.229902
N7 C13 1.447498
N7 C10 1.348719
N7 C12 1.446231
C8 C11 1.486859
C8 C9 1.335515
C9 H16 1.084269
C9 C10 1.480452
C11 H19 1.084376
C11 H17 1.092166
C11 H18 1.089953
C12 H22 1.089785
C12 H20 1.085458
C12 H21 1.092344
C13 H25 1.090185
C13 H24 1.092836
C13 H23 1.086803
C14 H26 1.086888
C14 H28 1.090029
C14 H27 1.089479
C15 H29 1.090024
C15 H30 1.086881
C15 H31 1.090093

Solvation input

CPCM Dielectric -0.03652707Eh

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 -1086.93238788 Eh
Nuclear Repulsion 1235.06107379 Eh
Electronic Energy -2321.99346167 Eh
One Electron Energy -3945.03776347 Eh
Two Electron Energy 1623.04430180 Eh
Potential Energy -2169.81074963 Eh
Kinetic Energy 1082.87836176 Eh
Virial Ratio 2.00374375
Dispersion correction -0.012524696 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.27203 -14.29553 0.97651
y 3.21038 -1.81904 1.39135
z 7.04999 -4.17569 2.87430
μ [Debye] 8.48785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93238788 Eh
Final Single Point Energy -1086.94491257
CPCM Dielectric -0.03652707 Eh
Nuclear Repulsion 1235.06107379 Eh
Dispersion correction -0.012524696 Eh

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