GENERAL INFO

Title: Carbosulfan_CONF416_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386249
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 1.664621
S1 N6 1.726348
O2 C10 1.339816
O2 C7 1.465381
O3 C14 1.378557
O3 C23 1.344884
O4 C23 1.211292
N5 C18 1.464307
N5 C17 1.464446
N6 C23 1.356957
N6 C26 1.458589
C7 C8 1.549525
C7 C11 1.514737
C7 C12 1.516086
C8 H27 1.092690
C8 C9 1.497384
C8 H28 1.091385
C9 C10 1.384641
C9 C13 1.382423
C10 C14 1.384983
C11 H31 1.091450
C11 H29 1.091080
C11 H30 1.090405
C12 H32 1.090374
C12 H34 1.091359
C12 H33 1.090907
C13 C15 1.392650
C13 H35 1.082419
C14 C16 1.386129
C15 C16 1.389649
C15 H36 1.081377
C16 H37 1.082657
C17 H38 1.097619
C17 H39 1.092885
C17 C19 1.517781
C18 C20 1.519946
C18 H41 1.096360
C18 H40 1.091508
C19 H43 1.092677
C19 H42 1.094320
C19 C21 1.522127
C20 H45 1.091565
C20 H44 1.094027
C20 C22 1.525920
C21 H46 1.094338
C21 H47 1.092427
C21 C24 1.521082
C22 H49 1.094063
C22 H48 1.092645
C22 C25 1.522098
C24 H50 1.091768
C24 H51 1.091669
C24 H52 1.090666
C25 H55 1.091088
C25 H53 1.090757
C25 H54 1.092085
C26 H57 1.088687
C26 H56 1.085612
C26 H58 1.090419

Solvation input

CPCM Dielectric -0.03257010Eh

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 -1514.91154963 Eh
Nuclear Repulsion 2792.82738834 Eh
Electronic Energy -4307.73893797 Eh
One Electron Energy -7625.01535123 Eh
Two Electron Energy 3317.27641326 Eh
Potential Energy -3024.01156678 Eh
Kinetic Energy 1509.10001715 Eh
Virial Ratio 2.00385099
Dispersion correction -0.033829128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.82510 16.99585 0.17074
y -6.74827 5.78616 -0.96211
z -25.23648 23.43684 -1.79963
μ [Debye] 5.20510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91154963 Eh
Final Single Point Energy -1514.94537875
CPCM Dielectric -0.0325701 Eh
Nuclear Repulsion 2792.82738834 Eh
Dispersion correction -0.033829128 Eh

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