GENERAL INFO

Title: methasulfocarb_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400320
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 O5 1.446786
S1 O3 1.634901
S1 C14 1.763467
S1 O4 1.447309
S2 C9 1.772151
S2 C15 1.795645
O3 C8 1.383849
O6 C15 1.214944
N7 C15 1.330750
N7 H24 1.006945
N7 C16 1.446344
C8 C11 1.385756
C8 C10 1.384641
C9 C13 1.391616
C9 C12 1.392097
C10 H17 1.082087
C10 C12 1.385028
C11 C13 1.385891
C11 H18 1.082182
C12 H19 1.082003
C13 H20 1.081964
C14 H22 1.087920
C14 H23 1.087584
C14 H21 1.089740
C16 H25 1.085893
C16 H27 1.089462
C16 H26 1.090273

Solvation input

CPCM Dielectric -0.03759491Eh

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 -1501.73787074 Eh
Nuclear Repulsion 1361.42110597 Eh
Electronic Energy -2863.15897671 Eh
One Electron Energy -4767.27285317 Eh
Two Electron Energy 1904.11387646 Eh
Potential Energy -2998.99218021 Eh
Kinetic Energy 1497.25430947 Eh
Virial Ratio 2.00299452
Dispersion correction -0.011871400 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.71074 1.54630 3.25704
y -6.93613 5.24009 -1.69605
z -4.72842 5.06351 0.33509
μ [Debye] 9.37271

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73787074 Eh
Final Single Point Energy -1501.74974214
CPCM Dielectric -0.03759491 Eh
Nuclear Repulsion 1361.42110597 Eh
Dispersion correction -0.011871400 Eh

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