GENERAL INFO

Title: Carbosulfan_CONF1012_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386640
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 1.722677
S1 N5 1.664913
O2 C10 1.339487
O2 C7 1.462329
O3 C14 1.375689
O3 C23 1.345569
O4 C23 1.208149
N5 C18 1.464516
N5 C17 1.463021
N6 C23 1.358798
N6 C26 1.458123
C7 C8 1.547995
C7 C11 1.513473
C7 C12 1.517907
C8 H27 1.093702
C8 C9 1.498305
C8 H28 1.091227
C9 C10 1.384995
C9 C13 1.382151
C10 C14 1.384362
C11 H29 1.091573
C11 H30 1.091262
C11 H31 1.090438
C12 H32 1.090733
C12 H34 1.091797
C12 H33 1.091127
C13 C15 1.392786
C13 H35 1.082747
C14 C16 1.385972
C15 C16 1.389987
C15 H36 1.081592
C16 H37 1.082910
C17 C19 1.518597
C17 H39 1.093019
C17 H38 1.098794
C18 C20 1.520687
C18 H40 1.091913
C18 H41 1.096672
C19 H42 1.092415
C19 H43 1.094014
C19 C21 1.524642
C20 H44 1.094496
C20 H45 1.091421
C20 C22 1.526118
C21 C24 1.520816
C21 H46 1.094683
C21 H47 1.094284
C22 H48 1.092975
C22 C25 1.522058
C22 H49 1.093861
C24 H51 1.092032
C24 H52 1.091224
C24 H50 1.092232
C25 H54 1.091165
C25 H55 1.091285
C25 H53 1.092380
C26 H56 1.089320
C26 H58 1.085054
C26 H57 1.090007

Solvation input

CPCM Dielectric -0.02618634Eh

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 -1514.92571261 Eh
Nuclear Repulsion 2776.01389618 Eh
Electronic Energy -4290.93960879 Eh
One Electron Energy -7591.09729230 Eh
Two Electron Energy 3300.15768351 Eh
Potential Energy -3024.02161733 Eh
Kinetic Energy 1509.09590472 Eh
Virial Ratio 2.00386311
Dispersion correction -0.033054387 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.36377 18.47530 0.11152
y -9.40585 8.50235 -0.90350
z -25.08607 23.42689 -1.65918
μ [Debye] 4.81040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92571261 Eh
Final Single Point Energy -1514.958767
CPCM Dielectric -0.02618634 Eh
Nuclear Repulsion 2776.01389618 Eh
Dispersion correction -0.033054387 Eh

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