GENERAL INFO

Title: Carbosulfan_CONF422_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386482
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
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 N6 1.729370
S1 N5 1.651082
O2 C10 1.342821
O2 C7 1.463082
O3 C14 1.373002
O3 C23 1.348158
O4 C23 1.208380
N5 C17 1.459233
N5 C18 1.463082
N6 C23 1.355025
N6 C26 1.456975
C7 C8 1.545149
C7 C11 1.512603
C7 C12 1.519567
C8 H27 1.094337
C8 H28 1.090815
C8 C9 1.498968
C9 C13 1.382237
C9 C10 1.385385
C10 C14 1.384340
C11 H29 1.091353
C11 H31 1.090476
C11 H30 1.091489
C12 H33 1.091034
C12 H34 1.091951
C12 H32 1.090600
C13 C15 1.393045
C13 H35 1.082725
C14 C16 1.386244
C15 C16 1.389786
C15 H36 1.081777
C16 H37 1.082911
C17 H38 1.094468
C17 H39 1.090833
C17 C19 1.526352
C18 H41 1.091106
C18 C20 1.522054
C18 H40 1.093118
C19 H42 1.093646
C19 C21 1.526268
C19 H43 1.093980
C20 H44 1.094469
C20 H45 1.093588
C20 C22 1.526982
C21 C24 1.522710
C21 H46 1.092909
C21 H47 1.094760
C22 H49 1.094329
C22 H48 1.092879
C22 C25 1.523031
C24 H50 1.091100
C24 H51 1.092074
C24 H52 1.091146
C25 H55 1.091110
C25 H53 1.090966
C25 H54 1.092625
C26 H58 1.091697
C26 H56 1.090272
C26 H57 1.086368

Solvation input

CPCM Dielectric -0.02590811Eh

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 -1514.92332996 Eh
Nuclear Repulsion 2846.43345548 Eh
Electronic Energy -4361.35678544 Eh
One Electron Energy -7731.75688711 Eh
Two Electron Energy 3370.40010167 Eh
Potential Energy -3024.01143412 Eh
Kinetic Energy 1509.08810416 Eh
Virial Ratio 2.00386672
Dispersion correction -0.035985200 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.59857 13.59191 -0.00666
y -13.58852 12.72504 -0.86349
z -27.92033 25.87150 -2.04884
μ [Debye] 5.65136

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92332996 Eh
Final Single Point Energy -1514.95931516
CPCM Dielectric -0.02590811 Eh
Nuclear Repulsion 2846.43345548 Eh
Dispersion correction -0.035985200 Eh

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