GENERAL INFO

Title: Carbosulfan_CONF547_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386449
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 1.730458
S1 N5 1.647955
O2 C7 1.462254
O2 C10 1.342104
O3 C14 1.372856
O3 C23 1.343237
O4 C23 1.208925
N5 C17 1.456424
N5 C18 1.462765
N6 C26 1.456825
N6 C23 1.357446
C7 C11 1.512743
C7 C12 1.519043
C7 C8 1.545798
C8 H27 1.094280
C8 H28 1.090892
C8 C9 1.498181
C9 C10 1.387074
C9 C13 1.380476
C10 C14 1.382183
C11 H31 1.090902
C11 H30 1.090507
C11 H29 1.091246
C12 H34 1.090840
C12 H32 1.091321
C12 H33 1.092307
C13 C15 1.393927
C13 H35 1.082822
C14 C16 1.389640
C15 C16 1.388257
C15 H36 1.081794
C16 H37 1.082321
C17 H39 1.092292
C17 H38 1.095469
C17 C19 1.524373
C18 C20 1.520475
C18 H40 1.094020
C18 H41 1.094352
C19 H42 1.094554
C19 C21 1.523205
C19 H43 1.093761
C20 C22 1.523049
C20 H44 1.092935
C20 H45 1.094739
C21 H46 1.094567
C21 C24 1.520748
C21 H47 1.094400
C22 H49 1.092891
C22 H48 1.094693
C22 C25 1.521107
C24 H51 1.091880
C24 H52 1.091130
C24 H50 1.091941
C25 H55 1.092123
C25 H53 1.091195
C25 H54 1.092205
C26 H57 1.091305
C26 H56 1.086126
C26 H58 1.089376

Solvation input

CPCM Dielectric -0.02689603Eh

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 -1514.92481968 Eh
Nuclear Repulsion 2733.52493888 Eh
Electronic Energy -4248.44975856 Eh
One Electron Energy -7506.04060282 Eh
Two Electron Energy 3257.59084426 Eh
Potential Energy -3024.01648479 Eh
Kinetic Energy 1509.09166511 Eh
Virial Ratio 2.00386534
Dispersion correction -0.031421546 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.69220 13.74284 0.05064
y 1.97115 -2.39346 -0.42230
z -21.56724 19.87128 -1.69595
μ [Debye] 4.44427

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92481968 Eh
Final Single Point Energy -1514.95624123
CPCM Dielectric -0.02689603 Eh
Nuclear Repulsion 2733.52493888 Eh
Dispersion correction -0.031421546 Eh

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