GENERAL INFO

Title: Carbosulfan_CONF214_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386538
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 1.642118
S1 N6 1.731383
O2 C10 1.339636
O2 C7 1.463461
O3 C23 1.348267
O3 C14 1.374680
O4 C23 1.208633
N5 C17 1.455512
N5 C18 1.460575
N6 C23 1.353784
N6 C26 1.456755
C7 C8 1.550349
C7 C11 1.514082
C7 C12 1.517406
C8 H28 1.091518
C8 H27 1.093503
C8 C9 1.498084
C9 C10 1.383940
C9 C13 1.382829
C10 C14 1.383926
C11 H29 1.091155
C11 H31 1.090682
C11 H30 1.091630
C12 H34 1.091926
C12 H32 1.090789
C12 H33 1.091596
C13 H35 1.082816
C13 C15 1.393047
C14 C16 1.385137
C15 H36 1.081706
C15 C16 1.390422
C16 H37 1.082915
C17 H39 1.092435
C17 H38 1.094693
C17 C19 1.524925
C18 C20 1.524305
C18 H40 1.094329
C18 H41 1.087767
C19 H43 1.093028
C19 H42 1.094554
C19 C21 1.522977
C20 C22 1.524652
C20 H45 1.093973
C20 H44 1.095084
C21 C24 1.520896
C21 H46 1.094495
C21 H47 1.094470
C22 H48 1.093440
C22 H49 1.093737
C22 C25 1.522057
C24 H51 1.091908
C24 H52 1.092268
C24 H50 1.091117
C25 H54 1.092465
C25 H55 1.091228
C25 H53 1.091180
C26 H57 1.085199
C26 H58 1.089297
C26 H56 1.089174

Solvation input

CPCM Dielectric -0.02630750Eh

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 -1514.92445672 Eh
Nuclear Repulsion 2813.97586083 Eh
Electronic Energy -4328.90031755 Eh
One Electron Energy -7667.07383299 Eh
Two Electron Energy 3338.17351544 Eh
Potential Energy -3024.02611771 Eh
Kinetic Energy 1509.10166099 Eh
Virial Ratio 2.00385845
Dispersion correction -0.033884644 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.97122 17.67711 -0.29411
y -10.25237 9.13062 -1.12175
z -22.94691 21.09293 -1.85398
μ [Debye] 5.55839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92445672 Eh
Final Single Point Energy -1514.95834137
CPCM Dielectric -0.0263075 Eh
Nuclear Repulsion 2813.97586083 Eh
Dispersion correction -0.033884644 Eh

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