GENERAL INFO

Title: methasulfocarb_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400318
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11NO4S2
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 C14 1.761862
S1 O4 1.447487
S1 O5 1.447126
S1 O3 1.634475
S2 C9 1.772509
S2 C15 1.795856
O3 C8 1.385034
O6 C15 1.214930
N7 H24 1.007305
N7 C16 1.446406
N7 C15 1.331103
C8 C10 1.385082
C8 C11 1.385290
C9 C13 1.391520
C9 C12 1.392468
C10 H17 1.081955
C10 C12 1.385217
C11 C13 1.385802
C11 H18 1.081680
C12 H19 1.082010
C13 H20 1.081979
C14 H22 1.089653
C14 H21 1.087835
C14 H23 1.087774
C16 H27 1.085988
C16 H25 1.088940
C16 H26 1.090562

Solvation input

CPCM Dielectric -0.03724488Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1501.73856887 Eh
Nuclear Repulsion 1363.87988663 Eh
Electronic Energy -2865.61845551 Eh
One Electron Energy -4772.27463129 Eh
Two Electron Energy 1906.65617578 Eh
Potential Energy -2998.99854704 Eh
Kinetic Energy 1497.25997816 Eh
Virial Ratio 2.00299119
Dispersion correction -0.011899896 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.67692 0.99971 3.67663
y 2.90128 -3.20530 -0.30402
z 5.69064 -5.34503 0.34561
μ [Debye] 9.41821

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73856887 Eh
Final Single Point Energy -1501.75046877
CPCM Dielectric -0.03724488 Eh
Nuclear Repulsion 1363.87988663 Eh
Dispersion correction -0.011899896 Eh

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