GENERAL INFO

Title: Carbosulfan_CONF486_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386464
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 1.723648
S1 N5 1.656253
O2 C10 1.340617
O2 C7 1.462535
O3 C14 1.375888
O3 C23 1.346766
O4 C23 1.208459
N5 C18 1.462199
N5 C17 1.461775
N6 C26 1.458031
N6 C23 1.357446
C7 C8 1.545836
C7 C12 1.512315
C7 C11 1.518832
C8 H27 1.090917
C8 H28 1.093963
C8 C9 1.498875
C9 C10 1.385411
C9 C13 1.381758
C10 C14 1.383015
C11 H31 1.090689
C11 H30 1.091017
C11 H29 1.091886
C12 H34 1.090783
C12 H32 1.090372
C12 H33 1.091213
C13 H35 1.082704
C13 C15 1.393208
C14 C16 1.386117
C15 C16 1.389888
C15 H36 1.081620
C16 H37 1.082836
C17 H38 1.096414
C17 H39 1.091164
C17 C19 1.520795
C18 H40 1.097433
C18 H41 1.091316
C18 C20 1.522722
C19 H43 1.091479
C19 H42 1.094544
C19 C21 1.525181
C20 C22 1.521705
C20 H44 1.094652
C20 H45 1.094518
C21 H46 1.093255
C21 H47 1.093297
C21 C24 1.521261
C22 C25 1.520460
C22 H48 1.092982
C22 H49 1.094701
C24 H51 1.091449
C24 H52 1.091179
C24 H50 1.092338
C25 H55 1.092067
C25 H53 1.091089
C25 H54 1.092197
C26 H57 1.089264
C26 H56 1.090445
C26 H58 1.085882

Solvation input

CPCM Dielectric -0.02574164Eh

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 -1514.92598829 Eh
Nuclear Repulsion 2759.51712507 Eh
Electronic Energy -4274.44311336 Eh
One Electron Energy -7558.23851809 Eh
Two Electron Energy 3283.79540473 Eh
Potential Energy -3024.03507072 Eh
Kinetic Energy 1509.10908244 Eh
Virial Ratio 2.00385453
Dispersion correction -0.032937860 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.80762 19.93580 0.12818
y 2.21305 -2.94234 -0.72929
z -32.41016 30.72762 -1.68253
μ [Debye] 4.67250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92598829 Eh
Final Single Point Energy -1514.95892615
CPCM Dielectric -0.02574164 Eh
Nuclear Repulsion 2759.51712507 Eh
Dispersion correction -0.032937860 Eh

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