GENERAL INFO

Title: Dicrotophos_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385098
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 1.608728
P1 O3 1.586247
P1 O4 1.586720
P1 O5 1.475586
O2 C8 1.389323
O3 C14 1.435206
O4 C15 1.434069
O6 C10 1.229465
N7 C12 1.446819
N7 C13 1.447735
N7 C10 1.347493
C8 C11 1.485477
C8 C9 1.332802
C9 C10 1.481951
C9 H16 1.083607
C11 H17 1.085132
C11 H18 1.092423
C11 H19 1.090835
C12 H20 1.089586
C12 H21 1.086892
C12 H22 1.093284
C13 H25 1.092920
C13 H23 1.090277
C13 H24 1.086828
C14 H27 1.090705
C14 H26 1.089804
C14 H28 1.087231
C15 H30 1.089942
C15 H31 1.090866
C15 H29 1.087147

Solvation input

CPCM Dielectric -0.03545976Eh

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 -1086.93305857 Eh
Nuclear Repulsion 1240.79260069 Eh
Electronic Energy -2327.72565927 Eh
One Electron Energy -3957.21553815 Eh
Two Electron Energy 1629.48987888 Eh
Potential Energy -2169.81823609 Eh
Kinetic Energy 1082.88517752 Eh
Virial Ratio 2.00373805
Dispersion correction -0.012196709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.00512 -10.29446 -0.28934
y 3.00360 -1.34753 1.65607
z -3.70018 1.73595 -1.96423
μ [Debye] 6.57167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93305857 Eh
Final Single Point Energy -1086.94525528
CPCM Dielectric -0.03545976 Eh
Nuclear Repulsion 1240.79260069 Eh
Dispersion correction -0.012196709 Eh

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