GENERAL INFO

Title: Carbosulfan_CONF1564_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386324
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 1.652549
S1 N6 1.728126
O2 C7 1.468360
O2 C10 1.342020
O3 C23 1.348098
O3 C14 1.381224
O4 C23 1.211899
N5 C18 1.459543
N5 C17 1.463186
N6 C26 1.457949
N6 C23 1.354594
C7 C11 1.512819
C7 C12 1.516619
C7 C8 1.547171
C8 H27 1.093056
C8 H28 1.091240
C8 C9 1.495783
C9 C10 1.386767
C9 C13 1.381370
C10 C14 1.382939
C11 H29 1.089844
C11 H30 1.090512
C11 H31 1.090568
C12 H33 1.090446
C12 H32 1.091718
C12 H34 1.091252
C13 H35 1.082518
C13 C15 1.393076
C14 C16 1.387363
C15 H36 1.081310
C15 C16 1.388332
C16 H37 1.082727
C17 H38 1.095299
C17 H39 1.093041
C17 C19 1.519678
C18 H41 1.095196
C18 H40 1.091556
C18 C20 1.524198
C19 C21 1.524570
C19 H43 1.092734
C19 H42 1.094241
C20 H45 1.093769
C20 C22 1.522304
C20 H44 1.093329
C21 H47 1.092911
C21 H46 1.092810
C21 C24 1.521427
C22 C25 1.520501
C22 H48 1.094117
C22 H49 1.093799
C24 H51 1.091152
C24 H52 1.090815
C24 H50 1.092084
C25 H55 1.091974
C25 H53 1.090685
C25 H54 1.091756
C26 H57 1.089220
C26 H58 1.090478
C26 H56 1.086276

Solvation input

CPCM Dielectric -0.03403037Eh

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 -1514.91101265 Eh
Nuclear Repulsion 2755.09915193 Eh
Electronic Energy -4270.01016458 Eh
One Electron Energy -7549.75169866 Eh
Two Electron Energy 3279.74153408 Eh
Potential Energy -3024.01739361 Eh
Kinetic Energy 1509.10638096 Eh
Virial Ratio 2.00384640
Dispersion correction -0.033283932 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.12570 19.01875 -0.10695
y -9.31169 8.82692 -0.48477
z -26.55611 25.07632 -1.47979
μ [Debye] 3.96734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91101265 Eh
Final Single Point Energy -1514.94429658
CPCM Dielectric -0.03403037 Eh
Nuclear Repulsion 2755.09915193 Eh
Dispersion correction -0.033283932 Eh

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