GENERAL INFO

Title: Carbosulfan_CONF181_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386305
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 1.646269
S1 N6 1.726676
O2 C10 1.340927
O2 C7 1.465298
O3 C14 1.378029
O3 C23 1.348299
O4 C23 1.211100
N5 C17 1.459237
N5 C18 1.457431
N6 C23 1.354364
N6 C26 1.458289
C7 C8 1.548864
C7 C11 1.513493
C7 C12 1.517154
C8 H28 1.091071
C8 H27 1.093001
C8 C9 1.497179
C9 C10 1.383598
C9 C13 1.382670
C10 C14 1.383543
C11 H31 1.090681
C11 H30 1.090344
C11 H29 1.091725
C12 H33 1.091597
C12 H34 1.090381
C12 H32 1.091274
C13 H35 1.082412
C13 C15 1.392992
C14 C16 1.385319
C15 H36 1.081358
C15 C16 1.390437
C16 H37 1.082522
C17 H38 1.096026
C17 H39 1.091074
C17 C19 1.523570
C18 H40 1.093889
C18 C20 1.522330
C18 H41 1.089117
C19 C21 1.520746
C19 H43 1.094919
C19 H42 1.094707
C20 H45 1.095113
C20 H44 1.094421
C20 C22 1.522428
C21 H47 1.093077
C21 H46 1.094216
C21 C24 1.521122
C22 C25 1.520365
C22 H49 1.094181
C22 H48 1.094332
C24 H50 1.091836
C24 H52 1.091851
C24 H51 1.090816
C25 H53 1.091443
C25 H55 1.091461
C25 H54 1.090680
C26 H56 1.089610
C26 H58 1.085757
C26 H57 1.089105

Solvation input

CPCM Dielectric -0.03271797Eh

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 -1514.90883049 Eh
Nuclear Repulsion 2834.48506423 Eh
Electronic Energy -4349.39389472 Eh
One Electron Energy -7708.36219070 Eh
Two Electron Energy 3358.96829598 Eh
Potential Energy -3024.01849944 Eh
Kinetic Energy 1509.10966895 Eh
Virial Ratio 2.00384277
Dispersion correction -0.035350028 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.92754 13.67242 -0.25513
y -9.70257 8.92498 -0.77759
z -28.98267 26.74063 -2.24204
μ [Debye] 6.06658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90883049 Eh
Final Single Point Energy -1514.94418052
CPCM Dielectric -0.03271797 Eh
Nuclear Repulsion 2834.48506423 Eh
Dispersion correction -0.035350028 Eh

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