GENERAL INFO

Title: Carbosulfan_CONF172_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386311
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 1.651873
S1 N6 1.730642
O2 C10 1.340582
O2 C7 1.466463
O3 C14 1.376845
O3 C23 1.345759
O4 C23 1.211729
N5 C17 1.459295
N5 C18 1.463124
N6 C26 1.458659
N6 C23 1.353848
C7 C8 1.550861
C7 C11 1.515410
C7 C12 1.515204
C8 H27 1.092118
C8 C9 1.497066
C8 H28 1.091903
C9 C13 1.382982
C9 C10 1.383795
C10 C14 1.385092
C11 H29 1.091120
C11 H31 1.090307
C11 H30 1.091491
C12 H34 1.091085
C12 H32 1.090270
C12 H33 1.090904
C13 C15 1.392776
C13 H35 1.082475
C14 C16 1.385678
C15 C16 1.390056
C15 H36 1.081442
C16 H37 1.082572
C17 H38 1.095246
C17 H39 1.090966
C17 C19 1.525718
C18 H40 1.093895
C18 H41 1.094200
C18 C20 1.518810
C19 H42 1.093638
C19 C21 1.526392
C19 H43 1.093245
C20 H44 1.092374
C20 H45 1.094423
C20 C22 1.522484
C21 H47 1.094430
C21 H46 1.092438
C21 C24 1.522840
C22 H49 1.092459
C22 H48 1.094401
C22 C25 1.521066
C24 H50 1.090735
C24 H51 1.090768
C24 H52 1.091963
C25 H54 1.090713
C25 H53 1.091727
C25 H55 1.091624
C26 H56 1.085677
C26 H57 1.090234
C26 H58 1.089529

Solvation input

CPCM Dielectric -0.03281154Eh

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 -1514.91028590 Eh
Nuclear Repulsion 2803.84890620 Eh
Electronic Energy -4318.75919211 Eh
One Electron Energy -7646.95097866 Eh
Two Electron Energy 3328.19178656 Eh
Potential Energy -3024.00620995 Eh
Kinetic Energy 1509.09592404 Eh
Virial Ratio 2.00385288
Dispersion correction -0.033560203 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.16363 17.05204 -0.11159
y -8.30805 7.02394 -1.28411
z -22.53258 20.50332 -2.02926
μ [Debye] 6.11051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9102859 Eh
Final Single Point Energy -1514.94384611
CPCM Dielectric -0.03281154 Eh
Nuclear Repulsion 2803.8489062 Eh
Dispersion correction -0.033560203 Eh

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