GENERAL INFO

Title: Carbosulfan_CONF321_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386264
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 1.730516
S1 N5 1.655350
O2 C7 1.464831
O2 C10 1.342044
O3 C14 1.379229
O3 C23 1.347012
O4 C23 1.211393
N5 C18 1.462632
N5 C17 1.463633
N6 C26 1.459170
N6 C23 1.354861
C7 C12 1.518303
C7 C11 1.512195
C7 C8 1.545227
C8 H28 1.090572
C8 H27 1.093725
C8 C9 1.498544
C9 C13 1.382172
C9 C10 1.385460
C10 C14 1.383818
C11 H31 1.091253
C11 H30 1.091218
C11 H29 1.090224
C12 H32 1.091289
C12 H33 1.091847
C12 H34 1.090321
C13 C15 1.393365
C13 H35 1.082416
C14 C16 1.386169
C15 H36 1.081403
C15 C16 1.390133
C16 H37 1.082558
C17 C19 1.520182
C17 H38 1.093505
C17 H39 1.090327
C18 H41 1.091430
C18 H40 1.093685
C18 C20 1.525051
C19 C21 1.523901
C19 H43 1.093873
C19 H42 1.093846
C20 H45 1.093827
C20 C22 1.522702
C20 H44 1.094497
C21 C24 1.520142
C21 H47 1.094068
C21 H46 1.094537
C22 C25 1.520892
C22 H48 1.094059
C22 H49 1.094256
C24 H51 1.091534
C24 H52 1.090630
C24 H50 1.091432
C25 H53 1.092171
C25 H55 1.090703
C25 H54 1.091644
C26 H57 1.091292
C26 H58 1.085739
C26 H56 1.089328

Solvation input

CPCM Dielectric -0.03217761Eh

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 -1514.91238802 Eh
Nuclear Repulsion 2826.83575116 Eh
Electronic Energy -4341.74813917 Eh
One Electron Energy -7692.71616445 Eh
Two Electron Energy 3350.96802528 Eh
Potential Energy -3024.00429955 Eh
Kinetic Energy 1509.09191154 Eh
Virial Ratio 2.00385694
Dispersion correction -0.034985813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.51412 21.90589 -0.60823
y -25.12810 23.44773 -1.68037
z -16.76974 15.43753 -1.33220
μ [Debye] 5.66562

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91238802 Eh
Final Single Point Energy -1514.94737383
CPCM Dielectric -0.03217761 Eh
Nuclear Repulsion 2826.83575116 Eh
Dispersion correction -0.034985813 Eh

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