GENERAL INFO

Title: Carbosulfan_CONF188_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386300
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 1.638320
S1 N6 1.729849
O2 C10 1.343174
O2 C7 1.465897
O3 C23 1.347600
O3 C14 1.377475
O4 C23 1.211354
N5 C18 1.456640
N5 C17 1.459081
N6 C26 1.456238
N6 C23 1.355688
C7 C8 1.543851
C7 C11 1.518454
C7 C12 1.511612
C8 C9 1.497634
C8 H27 1.090558
C8 H28 1.093916
C9 C10 1.385544
C9 C13 1.381847
C10 C14 1.383628
C11 H30 1.090354
C11 H29 1.090620
C11 H31 1.091666
C12 H33 1.090976
C12 H34 1.090100
C12 H32 1.090828
C13 C15 1.393210
C13 H35 1.082439
C14 C16 1.386823
C15 H36 1.081437
C15 C16 1.389570
C16 H37 1.082543
C17 H39 1.092559
C17 H38 1.093283
C17 C19 1.521186
C18 H40 1.095413
C18 H41 1.090976
C18 C20 1.522171
C19 H42 1.094188
C19 C21 1.525426
C19 H43 1.093729
C20 H45 1.094613
C20 H44 1.095145
C20 C22 1.522053
C21 H46 1.094317
C21 C24 1.522977
C21 H47 1.092688
C22 C25 1.521112
C22 H48 1.094080
C22 H49 1.093932
C24 H50 1.090777
C24 H51 1.092328
C24 H52 1.090503
C25 H54 1.091469
C25 H55 1.091477
C25 H53 1.090474
C26 H58 1.088216
C26 H57 1.090719
C26 H56 1.086458

Solvation input

CPCM Dielectric -0.03235225Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.90979483 Eh
Nuclear Repulsion 2757.22044730 Eh
Electronic Energy -4272.13024213 Eh
One Electron Energy -7554.07267909 Eh
Two Electron Energy 3281.94243696 Eh
Potential Energy -3024.01615553 Eh
Kinetic Energy 1509.10636070 Eh
Virial Ratio 2.00384561
Dispersion correction -0.032657335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.78889 15.26338 -0.52550
y 1.33196 -2.17426 -0.84230
z -31.33517 29.38838 -1.94679
μ [Debye] 5.55464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90979483 Eh
Final Single Point Energy -1514.94245216
CPCM Dielectric -0.03235225 Eh
Nuclear Repulsion 2757.2204473 Eh
Dispersion correction -0.032657335 Eh

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