GENERAL INFO

Title: Carbosulfan_CONF142_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386594
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 1.723116
S1 N5 1.657640
O2 C10 1.340802
O2 C7 1.460361
O3 C14 1.374675
O3 C23 1.345872
O4 C23 1.208078
N5 C17 1.462083
N5 C18 1.461586
N6 C23 1.359202
N6 C26 1.456291
C7 C8 1.545612
C7 C11 1.512694
C7 C12 1.519427
C8 H27 1.094022
C8 H28 1.090760
C8 C9 1.499343
C9 C10 1.385483
C9 C13 1.381604
C10 C14 1.383276
C11 H29 1.091256
C11 H31 1.091018
C11 H30 1.090435
C12 H34 1.092051
C12 H33 1.091082
C12 H32 1.090835
C13 H35 1.082683
C13 C15 1.393074
C14 C16 1.386069
C15 C16 1.389440
C15 H36 1.081298
C16 H37 1.082878
C17 H38 1.090815
C17 C19 1.522911
C17 H39 1.098063
C18 C20 1.519198
C18 H41 1.096419
C18 H40 1.092110
C19 H43 1.094412
C19 H42 1.094051
C19 C21 1.523495
C20 H44 1.094454
C20 H45 1.092406
C20 C22 1.523555
C21 H46 1.094419
C21 H47 1.094123
C21 C24 1.520817
C22 C25 1.520876
C22 H48 1.093897
C22 H49 1.094393
C24 H52 1.091860
C24 H51 1.090930
C24 H50 1.091740
C25 H54 1.091883
C25 H53 1.091074
C25 H55 1.091889
C26 H57 1.089332
C26 H58 1.091122
C26 H56 1.086285

Solvation input

CPCM Dielectric -0.02569949Eh

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 -1514.92756352 Eh
Nuclear Repulsion 2764.82265499 Eh
Electronic Energy -4279.75021851 Eh
One Electron Energy -7568.75039805 Eh
Two Electron Energy 3289.00017954 Eh
Potential Energy -3024.03807360 Eh
Kinetic Energy 1509.11051008 Eh
Virial Ratio 2.00385462
Dispersion correction -0.032406684 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.16209 18.92006 -0.24203
y -11.18752 9.97935 -1.20817
z -27.50174 26.00434 -1.49740
μ [Debye] 4.92904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92756352 Eh
Final Single Point Energy -1514.95997021
CPCM Dielectric -0.02569949 Eh
Nuclear Repulsion 2764.82265499 Eh
Dispersion correction -0.032406684 Eh

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