GENERAL INFO

Title: methasulfocarb_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400323
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 O4 1.446727
S1 O3 1.631888
S1 O5 1.443508
S1 C14 1.766903
S2 C9 1.764709
S2 C15 1.809038
O3 C8 1.385722
O6 C15 1.210252
N7 C15 1.335515
N7 H24 1.009053
N7 C16 1.445959
C8 C11 1.383881
C8 C10 1.386582
C9 C13 1.389775
C9 C12 1.392143
C10 H17 1.081600
C10 C12 1.383877
C11 C13 1.387307
C11 H18 1.082692
C12 H19 1.081489
C13 H20 1.082154
C14 H22 1.090456
C14 H21 1.088546
C14 H23 1.088043
C16 H27 1.090249
C16 H25 1.089578
C16 H26 1.085674

Solvation input

CPCM Dielectric -0.03850894Eh

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 -1501.73842096 Eh
Nuclear Repulsion 1343.37674635 Eh
Electronic Energy -2845.11516731 Eh
One Electron Energy -4732.31707220 Eh
Two Electron Energy 1887.20190489 Eh
Potential Energy -2998.97615821 Eh
Kinetic Energy 1497.23773725 Eh
Virial Ratio 2.00300599
Dispersion correction -0.011459529 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.19981 9.16510 -2.03471
y 3.52156 -0.82043 2.70112
z -0.57514 1.14024 0.56510
μ [Debye] 8.71487

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73842096 Eh
Final Single Point Energy -1501.74988049
CPCM Dielectric -0.03850894 Eh
Nuclear Repulsion 1343.37674635 Eh
Dispersion correction -0.011459529 Eh

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