GENERAL INFO

Title: Carbosulfan_CONF838_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386188
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 1.730321
S1 N5 1.654621
O2 C7 1.465391
O2 C10 1.345301
O3 C23 1.340814
O3 C14 1.373272
O4 C23 1.211536
N5 C17 1.464052
N5 C18 1.460050
N6 C26 1.456955
N6 C23 1.355783
C7 C12 1.518606
C7 C8 1.544590
C7 C11 1.512216
C8 C9 1.497491
C8 H28 1.090471
C8 H27 1.093951
C9 C13 1.380759
C9 C10 1.386655
C10 C14 1.381279
C11 H31 1.090112
C11 H29 1.090984
C11 H30 1.090841
C12 H32 1.091810
C12 H33 1.090329
C12 H34 1.090773
C13 C15 1.394320
C13 H35 1.082422
C14 C16 1.389605
C15 C16 1.388245
C15 H36 1.081442
C16 H37 1.082445
C17 H38 1.095729
C17 C19 1.519511
C17 H39 1.093280
C18 C20 1.523753
C18 H41 1.094840
C18 H40 1.091756
C19 H43 1.093898
C19 C21 1.524039
C19 H42 1.091706
C20 H44 1.093068
C20 C22 1.522887
C20 H45 1.094193
C21 H47 1.093980
C21 C24 1.520822
C21 H46 1.094486
C22 C25 1.520188
C22 H48 1.094224
C22 H49 1.094078
C24 H52 1.092476
C24 H51 1.091549
C24 H50 1.090702
C25 H55 1.090704
C25 H53 1.091531
C25 H54 1.091631
C26 H57 1.090796
C26 H58 1.085693
C26 H56 1.088998

Solvation input

CPCM Dielectric -0.03334773Eh

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 -1514.91145605 Eh
Nuclear Repulsion 2761.49987594 Eh
Electronic Energy -4276.41133198 Eh
One Electron Energy -7562.09303891 Eh
Two Electron Energy 3285.68170693 Eh
Potential Energy -3024.01861972 Eh
Kinetic Energy 1509.10716368 Eh
Virial Ratio 2.00384618
Dispersion correction -0.033155106 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.22256 6.07358 -0.14899
y 6.00399 -6.43656 -0.43256
z -16.24710 14.83766 -1.40944
μ [Debye] 3.76651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91145605 Eh
Final Single Point Energy -1514.94461115
CPCM Dielectric -0.03334773 Eh
Nuclear Repulsion 2761.49987594 Eh
Dispersion correction -0.033155106 Eh

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