GENERAL INFO

Title: Carbosulfan_CONF262_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386520
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 N5 1.651990
S1 N6 1.727392
O2 C10 1.340423
O2 C7 1.463796
O3 C14 1.374532
O3 C23 1.345926
O4 C23 1.208260
N5 C18 1.462946
N5 C17 1.458993
N6 C26 1.457372
N6 C23 1.357028
C7 C8 1.547908
C7 C11 1.518642
C7 C12 1.513608
C8 C9 1.498007
C8 H28 1.093822
C8 H27 1.091405
C9 C10 1.385120
C9 C13 1.382302
C10 C14 1.384486
C11 H31 1.091477
C11 H30 1.092312
C11 H29 1.090913
C12 H33 1.091061
C12 H34 1.090695
C12 H32 1.091440
C13 C15 1.392833
C13 H35 1.082810
C14 C16 1.386188
C15 C16 1.389825
C15 H36 1.081733
C16 H37 1.082898
C17 H38 1.094130
C17 H39 1.092526
C17 C19 1.525497
C18 C20 1.520714
C18 H40 1.092786
C18 H41 1.095042
C19 H43 1.092407
C19 C21 1.526492
C19 H42 1.094953
C20 H45 1.091521
C20 H44 1.094531
C20 C22 1.525810
C21 C24 1.523043
C21 H46 1.094719
C21 H47 1.093128
C22 H49 1.094980
C22 C25 1.522325
C22 H48 1.093021
C24 H52 1.090991
C24 H50 1.091169
C24 H51 1.092523
C25 H53 1.091311
C25 H55 1.092394
C25 H54 1.091214
C26 H58 1.086438
C26 H56 1.090875
C26 H57 1.090654

Solvation input

CPCM Dielectric -0.02668626Eh

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 -1514.92433179 Eh
Nuclear Repulsion 2825.20928653 Eh
Electronic Energy -4340.13361832 Eh
One Electron Energy -7689.31252471 Eh
Two Electron Energy 3349.17890639 Eh
Potential Energy -3024.00620202 Eh
Kinetic Energy 1509.08187023 Eh
Virial Ratio 2.00387153
Dispersion correction -0.034924889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.77732 15.62570 -0.15162
y -14.49823 13.42306 -1.07517
z -28.56040 26.66148 -1.89892
μ [Debye] 5.56002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92433179 Eh
Final Single Point Energy -1514.95925668
CPCM Dielectric -0.02668626 Eh
Nuclear Repulsion 2825.20928653 Eh
Dispersion correction -0.034924889 Eh

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