GENERAL INFO

Title: Carbosulfan_CONF366_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386500
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 1.642285
S1 N6 1.725007
O2 C10 1.342394
O2 C7 1.463703
O3 C14 1.374089
O3 C23 1.348855
O4 C23 1.208351
N5 C17 1.456378
N5 C18 1.457853
N6 C23 1.355094
N6 C26 1.457239
C7 C8 1.546031
C7 C11 1.512107
C7 C12 1.518974
C8 H27 1.094298
C8 H28 1.091056
C8 C9 1.498545
C9 C10 1.385078
C9 C13 1.382405
C10 C14 1.383606
C11 H31 1.091024
C11 H30 1.090550
C11 H29 1.091399
C12 H34 1.092025
C12 H32 1.090732
C12 H33 1.091227
C13 H35 1.082865
C13 C15 1.393255
C14 C16 1.386395
C15 C16 1.389983
C15 H36 1.081983
C16 H37 1.082856
C17 H39 1.091050
C17 H38 1.096228
C17 C19 1.523755
C18 C20 1.524169
C18 H41 1.088808
C18 H40 1.093099
C19 C21 1.521257
C19 H42 1.095031
C19 H43 1.094596
C20 H45 1.095303
C20 H44 1.094255
C20 C22 1.526623
C21 H46 1.094425
C21 H47 1.093589
C21 C24 1.521543
C22 C25 1.523699
C22 H49 1.093036
C22 H48 1.094836
C24 H52 1.092045
C24 H50 1.092113
C24 H51 1.091142
C25 H55 1.092417
C25 H53 1.091119
C25 H54 1.091275
C26 H58 1.090172
C26 H56 1.086420
C26 H57 1.091382

Solvation input

CPCM Dielectric -0.02602289Eh

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 -1514.92226893 Eh
Nuclear Repulsion 2828.98779684 Eh
Electronic Energy -4343.91006577 Eh
One Electron Energy -7697.41028323 Eh
Two Electron Energy 3353.50021746 Eh
Potential Energy -3024.01013212 Eh
Kinetic Energy 1509.08786318 Eh
Virial Ratio 2.00386618
Dispersion correction -0.034372017 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.40236 12.04247 -0.35989
y -11.10817 10.31893 -0.78924
z -23.04074 21.19392 -1.84682
μ [Debye] 5.18625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92226893 Eh
Final Single Point Energy -1514.95664095
CPCM Dielectric -0.02602289 Eh
Nuclear Repulsion 2828.98779684 Eh
Dispersion correction -0.034372017 Eh

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