GENERAL INFO

Title: Carbosulfan_CONF191_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386297
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 1.654039
S1 N6 1.726597
O2 C10 1.343302
O2 C7 1.465278
O3 C14 1.378087
O3 C23 1.346191
O4 C23 1.211500
N5 C17 1.463028
N5 C18 1.463944
N6 C26 1.458140
N6 C23 1.355417
C7 C8 1.543882
C7 C11 1.511369
C7 C12 1.518462
C8 H28 1.090379
C8 H27 1.093855
C8 C9 1.498364
C9 C10 1.385876
C9 C13 1.381849
C10 C14 1.382882
C11 H31 1.089998
C11 H29 1.090674
C11 H30 1.090751
C12 H34 1.091707
C12 H33 1.090611
C12 H32 1.090241
C13 C15 1.393339
C13 H35 1.082380
C14 C16 1.386431
C15 C16 1.389449
C15 H36 1.081320
C16 H37 1.082639
C17 H38 1.090522
C17 C19 1.521138
C17 H39 1.096778
C18 C20 1.520387
C18 H41 1.095251
C18 H40 1.091595
C19 H42 1.093391
C19 H43 1.093935
C19 C21 1.522911
C20 H44 1.092670
C20 C22 1.525840
C20 H45 1.093428
C21 H46 1.093774
C21 H47 1.093326
C21 C24 1.520633
C22 H48 1.094027
C22 C25 1.521952
C22 H49 1.092511
C24 H52 1.091238
C24 H51 1.090243
C24 H50 1.091101
C25 H54 1.091900
C25 H53 1.089666
C25 H55 1.090753
C26 H58 1.088897
C26 H57 1.085692
C26 H56 1.090256

Solvation input

CPCM Dielectric -0.03236961Eh

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 -1514.91229902 Eh
Nuclear Repulsion 2756.41799670 Eh
Electronic Energy -4271.33029572 Eh
One Electron Energy -7552.38277757 Eh
Two Electron Energy 3281.05248185 Eh
Potential Energy -3024.02741128 Eh
Kinetic Energy 1509.11511226 Eh
Virial Ratio 2.00384145
Dispersion correction -0.032597965 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.18989 19.93315 -0.25674
y -10.56590 9.50906 -1.05683
z -26.52653 24.90204 -1.62449
μ [Debye] 4.96907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91229902 Eh
Final Single Point Energy -1514.94489698
CPCM Dielectric -0.03236961 Eh
Nuclear Repulsion 2756.4179967 Eh
Dispersion correction -0.032597965 Eh

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