GENERAL INFO

Title: Carbosulfan_CONF766_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386410
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 1.656249
S1 N6 1.721127
O2 C10 1.340552
O2 C7 1.463337
O3 C14 1.375473
O3 C23 1.345986
O4 C23 1.208157
N5 C18 1.462356
N5 C17 1.462244
N6 C23 1.359310
N6 C26 1.457044
C7 C11 1.518601
C7 C12 1.512982
C7 C8 1.546697
C8 H27 1.091072
C8 C9 1.498257
C8 H28 1.094163
C9 C10 1.386192
C9 C13 1.381707
C10 C14 1.383738
C11 H29 1.090807
C11 H31 1.091041
C11 H30 1.092115
C12 H32 1.090690
C12 H33 1.091378
C12 H34 1.091600
C13 H35 1.082818
C13 C15 1.393058
C14 C16 1.386784
C15 H36 1.081687
C15 C16 1.389242
C16 H37 1.082864
C17 C19 1.519457
C17 H38 1.097811
C17 H39 1.091246
C18 H40 1.098273
C18 H41 1.090004
C18 C20 1.522963
C19 C21 1.525464
C19 H43 1.094634
C19 H42 1.092416
C20 H44 1.093861
C20 H45 1.094329
C20 C22 1.525478
C21 H47 1.094008
C21 H46 1.092975
C21 C24 1.522119
C22 H49 1.092975
C22 C25 1.522415
C22 H48 1.094555
C24 H51 1.091227
C24 H52 1.092428
C24 H50 1.091270
C25 H55 1.091078
C25 H53 1.091227
C25 H54 1.092317
C26 H58 1.089095
C26 H57 1.090930
C26 H56 1.086333

Solvation input

CPCM Dielectric -0.02632276Eh

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 -1514.92594138 Eh
Nuclear Repulsion 2759.11727058 Eh
Electronic Energy -4274.04321196 Eh
One Electron Energy -7557.40163172 Eh
Two Electron Energy 3283.35841976 Eh
Potential Energy -3024.01801502 Eh
Kinetic Energy 1509.09207365 Eh
Virial Ratio 2.00386581
Dispersion correction -0.032478955 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.01894 16.57770 -0.44124
y -0.49015 -0.44793 -0.93807
z -31.41500 29.92550 -1.48950
μ [Debye] 4.61270

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92594138 Eh
Final Single Point Energy -1514.95842033
CPCM Dielectric -0.02632276 Eh
Nuclear Repulsion 2759.11727058 Eh
Dispersion correction -0.032478955 Eh

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