GENERAL INFO

Title: Carbosulfan_CONF416_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386486
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 1.664116
S1 N6 1.722533
O2 C10 1.338818
O2 C7 1.462034
O3 C14 1.376039
O3 C23 1.345466
O4 C23 1.208081
N5 C18 1.463404
N5 C17 1.462843
N6 C23 1.359104
N6 C26 1.457450
C7 C8 1.549404
C7 C11 1.514509
C7 C12 1.517528
C8 H27 1.093373
C8 C9 1.498183
C8 H28 1.091548
C9 C10 1.384723
C9 C13 1.382486
C10 C14 1.384660
C11 H31 1.091507
C11 H29 1.091389
C11 H30 1.090668
C12 H32 1.090843
C12 H34 1.091763
C12 H33 1.091142
C13 C15 1.392598
C13 H35 1.082816
C14 C16 1.385977
C15 C16 1.389879
C15 H36 1.081758
C16 H37 1.082953
C17 H38 1.098280
C17 H39 1.093236
C17 C19 1.518660
C18 C20 1.520406
C18 H41 1.096653
C18 H40 1.091815
C19 H43 1.092990
C19 H42 1.094593
C19 C21 1.522254
C20 H45 1.091665
C20 H44 1.094470
C20 C22 1.525802
C21 H46 1.094710
C21 H47 1.092604
C21 C24 1.521073
C22 H49 1.094229
C22 H48 1.093050
C22 C25 1.522154
C24 H50 1.092112
C24 H51 1.092039
C24 H52 1.091033
C25 H55 1.091277
C25 H53 1.091220
C25 H54 1.092407
C26 H57 1.089456
C26 H56 1.086142
C26 H58 1.091010

Solvation input

CPCM Dielectric -0.02608352Eh

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 -1514.92539057 Eh
Nuclear Repulsion 2788.29056089 Eh
Electronic Energy -4303.21595146 Eh
One Electron Energy -7615.73841310 Eh
Two Electron Energy 3312.52246164 Eh
Potential Energy -3024.02271158 Eh
Kinetic Energy 1509.09732101 Eh
Virial Ratio 2.00386196
Dispersion correction -0.033484991 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.98111 17.14421 0.16310
y -6.30247 5.36739 -0.93509
z -25.09078 23.46280 -1.62798
μ [Debye] 4.79000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92539057 Eh
Final Single Point Energy -1514.95887556
CPCM Dielectric -0.02608352 Eh
Nuclear Repulsion 2788.29056089 Eh
Dispersion correction -0.033484991 Eh

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