GENERAL INFO

Title: Carbosulfan_CONF2076_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386542
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 1.650586
S1 N6 1.725454
O2 C10 1.339500
O2 C7 1.465302
O3 C23 1.347403
O3 C14 1.377774
O4 C23 1.208449
N5 C17 1.462256
N5 C18 1.458383
N6 C23 1.357800
N6 C26 1.456576
C7 C8 1.549750
C7 C12 1.516618
C7 C11 1.514547
C8 H27 1.093157
C8 H28 1.091931
C8 C9 1.495753
C9 C10 1.386931
C9 C13 1.381417
C10 C14 1.383766
C11 H31 1.090211
C11 H29 1.090938
C11 H30 1.091215
C12 H32 1.090830
C12 H34 1.091650
C12 H33 1.091492
C13 H35 1.082904
C13 C15 1.392554
C14 C16 1.387532
C15 H36 1.081711
C15 C16 1.388142
C16 H37 1.083083
C17 H39 1.094437
C17 C19 1.520594
C17 H38 1.095213
C18 H41 1.095686
C18 H40 1.091434
C18 C20 1.525184
C19 C21 1.526783
C19 H43 1.093528
C19 H42 1.093318
C20 H44 1.093408
C20 C22 1.523203
C20 H45 1.094294
C21 C24 1.522751
C21 H47 1.092962
C21 H46 1.094481
C22 H48 1.094632
C22 H49 1.094151
C22 C25 1.520592
C24 H50 1.092392
C24 H51 1.090975
C24 H52 1.091115
C25 H53 1.091087
C25 H55 1.092118
C25 H54 1.092025
C26 H57 1.089210
C26 H58 1.090945
C26 H56 1.086817

Solvation input

CPCM Dielectric -0.02768290Eh

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 -1514.92432778 Eh
Nuclear Repulsion 2733.32895124 Eh
Electronic Energy -4248.25327902 Eh
One Electron Energy -7505.90618560 Eh
Two Electron Energy 3257.65290658 Eh
Potential Energy -3024.01688974 Eh
Kinetic Energy 1509.09256196 Eh
Virial Ratio 2.00386442
Dispersion correction -0.032326390 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.38607 21.35319 -0.03288
y -10.94307 10.72792 -0.21515
z -26.95581 25.46519 -1.49062
μ [Debye] 3.82904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92432778 Eh
Final Single Point Energy -1514.95665417
CPCM Dielectric -0.0276829 Eh
Nuclear Repulsion 2733.32895124 Eh
Dispersion correction -0.032326390 Eh

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