GENERAL INFO

Title: Carbosulfan_CONF287_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386268
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 1.655014
S1 N6 1.728401
O2 C10 1.341707
O2 C7 1.464392
O3 C14 1.377478
O3 C23 1.344589
O4 C23 1.211316
N5 C18 1.462844
N5 C17 1.460902
N6 C26 1.457958
N6 C23 1.355689
C7 C12 1.514093
C7 C11 1.517841
C7 C8 1.549047
C8 H27 1.091189
C8 C9 1.497384
C8 H28 1.093102
C9 C13 1.382587
C9 C10 1.384403
C10 C14 1.384259
C11 H29 1.090416
C11 H30 1.091977
C11 H31 1.091513
C12 H33 1.090702
C12 H34 1.090217
C12 H32 1.090967
C13 C15 1.392919
C13 H35 1.082428
C14 C16 1.386041
C15 C16 1.389932
C15 H36 1.081394
C16 H37 1.082550
C17 H38 1.093755
C17 H39 1.092143
C17 C19 1.526183
C18 C20 1.520062
C18 H41 1.095035
C18 H40 1.092505
C19 C21 1.525339
C19 H42 1.094621
C19 H43 1.092390
C20 H45 1.091532
C20 H44 1.094096
C20 C22 1.525433
C21 H46 1.094356
C21 H47 1.092614
C21 C24 1.522543
C22 H49 1.094813
C22 H48 1.092628
C22 C25 1.522381
C24 H51 1.091940
C24 H52 1.090742
C24 H50 1.090593
C25 H55 1.092027
C25 H53 1.091063
C25 H54 1.090665
C26 H57 1.085872
C26 H58 1.090216
C26 H56 1.090071

Solvation input

CPCM Dielectric -0.03305174Eh

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 -1514.91078884 Eh
Nuclear Repulsion 2836.10790704 Eh
Electronic Energy -4351.01869588 Eh
One Electron Energy -7711.23714278 Eh
Two Electron Energy 3360.21844690 Eh
Potential Energy -3024.00962792 Eh
Kinetic Energy 1509.09883909 Eh
Virial Ratio 2.00385127
Dispersion correction -0.035545325 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.50056 15.38707 -0.11349
y -14.82343 13.70118 -1.12225
z -28.32117 26.23987 -2.08130
μ [Debye] 6.01721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91078884 Eh
Final Single Point Energy -1514.94633416
CPCM Dielectric -0.03305174 Eh
Nuclear Repulsion 2836.10790704 Eh
Dispersion correction -0.035545325 Eh

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