GENERAL INFO

Title: carboxin_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423251
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H13NO2S
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 C7 1.770053
S1 C5 1.803650
O2 C8 1.347597
O2 C6 1.419981
O3 C9 1.218610
N4 C9 1.356094
N4 H24 1.008763
N4 C11 1.399042
C5 H17 1.089692
C5 C6 1.510493
C5 H18 1.091033
C6 H19 1.090187
C6 H20 1.092748
C7 C9 1.486875
C7 C8 1.344364
C8 C10 1.495472
C10 H21 1.091268
C10 H22 1.092390
C10 H23 1.085795
C11 C13 1.397182
C11 C12 1.395301
C12 C14 1.388698
C12 H25 1.077462
C13 C15 1.383360
C13 H26 1.084059
C14 C16 1.386258
C14 H27 1.082467
C15 C16 1.388503
C15 H28 1.082227
C16 H29 1.081868

Solvation input

CPCM Dielectric -0.02806076Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -1068.58112681 Eh
Nuclear Repulsion 1173.01978546 Eh
Electronic Energy -2241.60091227 Eh
One Electron Energy -3790.83836722 Eh
Two Electron Energy 1549.23745495 Eh
Potential Energy -2133.58441087 Eh
Kinetic Energy 1065.00328406 Eh
Virial Ratio 2.00335947
Dispersion correction -0.011297187 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.17434 1.17898 1.00464
y 0.98059 -1.66503 -0.68444
z 8.39025 -6.04521 2.34504
μ [Debye] 6.71389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1068.58112681 Eh
Final Single Point Energy -1068.592424
CPCM Dielectric -0.02806076 Eh
Nuclear Repulsion 1173.01978546 Eh
Dispersion correction -0.011297187 Eh

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