GENERAL INFO

Title: Carbosulfan_CONF181_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386561
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 1.645490
S1 N6 1.722411
O2 C10 1.339547
O2 C7 1.462972
O3 C14 1.374342
O3 C23 1.348392
O4 C23 1.208219
N5 C17 1.457996
N5 C18 1.456759
N6 C26 1.457101
N6 C23 1.355425
C7 C8 1.551171
C7 C11 1.514397
C7 C12 1.516968
C8 H28 1.091888
C8 H27 1.093182
C8 C9 1.497476
C9 C10 1.383238
C9 C13 1.382908
C10 C14 1.384208
C11 H31 1.091198
C11 H30 1.090707
C11 H29 1.091757
C12 H33 1.091728
C12 H34 1.090825
C12 H32 1.091460
C13 H35 1.082833
C13 C15 1.392734
C14 C16 1.385162
C15 H36 1.081749
C15 C16 1.390592
C16 H37 1.082911
C17 H39 1.091126
C17 H38 1.096540
C17 C19 1.524001
C18 C20 1.523122
C18 H40 1.094000
C18 H41 1.089203
C19 C21 1.520889
C19 H43 1.094867
C19 H42 1.095061
C20 H45 1.095235
C20 H44 1.094815
C20 C22 1.523020
C21 H47 1.093320
C21 H46 1.094456
C21 C24 1.521189
C22 C25 1.520569
C22 H49 1.094616
C22 H48 1.094633
C24 H50 1.092216
C24 H52 1.092198
C24 H51 1.091202
C25 H55 1.091847
C25 H54 1.091155
C25 H53 1.091872
C26 H58 1.085990
C26 H56 1.090534
C26 H57 1.089413

Solvation input

CPCM Dielectric -0.02647307Eh

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 -1514.92343166 Eh
Nuclear Repulsion 2821.05528230 Eh
Electronic Energy -4335.97871396 Eh
One Electron Energy -7681.28852593 Eh
Two Electron Energy 3345.30981197 Eh
Potential Energy -3024.02508031 Eh
Kinetic Energy 1509.10164864 Eh
Virial Ratio 2.00385778
Dispersion correction -0.034525077 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.04347 13.77235 -0.27112
y -9.32833 8.55875 -0.76958
z -28.68664 26.63709 -2.04954
μ [Debye] 5.60718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92343166 Eh
Final Single Point Energy -1514.95795674
CPCM Dielectric -0.02647307 Eh
Nuclear Repulsion 2821.0552823 Eh
Dispersion correction -0.034525077 Eh

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