GENERAL INFO

Title: Carbosulfan_CONF840_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386394
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 1.723031
S1 N5 1.656946
O2 C10 1.340927
O2 C7 1.461325
O3 C14 1.374980
O3 C23 1.345374
O4 C23 1.208141
N5 C18 1.462016
N5 C17 1.461723
N6 C26 1.456158
N6 C23 1.359924
C7 C8 1.545410
C7 C11 1.512746
C7 C12 1.519228
C8 H28 1.090985
C8 H27 1.093988
C8 C9 1.498634
C9 C10 1.386121
C9 C13 1.381845
C10 C14 1.383983
C11 H30 1.091414
C11 H31 1.091280
C11 H29 1.090481
C12 H34 1.091969
C12 H33 1.091030
C12 H32 1.090776
C13 C15 1.393069
C13 H35 1.082796
C14 C16 1.386961
C15 C16 1.389221
C15 H36 1.081744
C16 H37 1.082956
C17 H38 1.090029
C17 C19 1.523633
C17 H39 1.098400
C18 C20 1.520162
C18 H41 1.097287
C18 H40 1.090852
C19 H43 1.093743
C19 H42 1.094271
C19 C21 1.525618
C20 H44 1.094624
C20 H45 1.092548
C20 C22 1.525561
C21 H46 1.094480
C21 C24 1.522378
C21 H47 1.093038
C22 H49 1.093855
C22 C25 1.522301
C22 H48 1.093023
C24 H50 1.091211
C24 H52 1.091197
C24 H51 1.092301
C25 H54 1.091184
C25 H55 1.092422
C25 H53 1.091187
C26 H58 1.089117
C26 H56 1.091110
C26 H57 1.086390

Solvation input

CPCM Dielectric -0.02621573Eh

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 -1514.92555197 Eh
Nuclear Repulsion 2768.46478776 Eh
Electronic Energy -4283.39033973 Eh
One Electron Energy -7576.03124671 Eh
Two Electron Energy 3292.64090697 Eh
Potential Energy -3024.02030094 Eh
Kinetic Energy 1509.09474897 Eh
Virial Ratio 2.00386378
Dispersion correction -0.032912599 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.91499 19.80662 -0.10837
y -10.67891 9.78098 -0.89794
z -27.79013 26.14557 -1.64457
μ [Debye] 4.77062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92555197 Eh
Final Single Point Energy -1514.95846457
CPCM Dielectric -0.02621573 Eh
Nuclear Repulsion 2768.46478776 Eh
Dispersion correction -0.032912599 Eh

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