GENERAL INFO

Title: isocarbophos_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389653
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H16NO4PS
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
S1 P2 1.921144
P2 O5 1.601120
P2 O4 1.634536
P2 N7 1.647328
O3 C11 1.321977
O3 C8 1.447330
O4 C10 1.364575
O5 C18 1.429865
O6 C11 1.207392
N7 H31 1.011552
N7 H30 1.013554
C8 C13 1.512737
C8 H19 1.092025
C8 C12 1.514606
C9 C10 1.398463
C9 C11 1.487283
C9 C14 1.396912
C10 C15 1.388223
C12 H20 1.091365
C12 H22 1.090108
C12 H21 1.090702
C13 H23 1.091424
C13 H24 1.090338
C13 H25 1.090919
C14 C16 1.382719
C14 H26 1.081055
C15 H27 1.081893
C15 C17 1.384560
C16 H28 1.081621
C16 C17 1.387236
C17 H29 1.082189
C18 H34 1.090420
C18 H32 1.087565
C18 H33 1.089755

Solvation input

CPCM Dielectric -0.02953248Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1524.24060078 Eh
Nuclear Repulsion 1699.74107437 Eh
Electronic Energy -3223.98167515 Eh
One Electron Energy -5474.08531944 Eh
Two Electron Energy 2250.10364429 Eh
Potential Energy -3043.64381261 Eh
Kinetic Energy 1519.40321184 Eh
Virial Ratio 2.00318374
Dispersion correction -0.016368507 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.38301 -19.29314 0.08987
y -6.67200 7.07425 0.40225
z 2.66335 -1.91063 0.75273
μ [Debye] 2.18133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1524.24060078 Eh
Final Single Point Energy -1524.25696929
CPCM Dielectric -0.02953248 Eh
Nuclear Repulsion 1699.74107437 Eh
Dispersion correction -0.016368507 Eh

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