GENERAL INFO

Title: Carbosulfan_CONF482_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386231
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 1.656224
S1 N6 1.732273
O2 C10 1.340975
O2 C7 1.463784
O3 C14 1.376879
O3 C23 1.348404
O4 C23 1.211101
N5 C17 1.460549
N5 C18 1.462959
N6 C23 1.354561
N6 C26 1.455843
C7 C8 1.549376
C7 C11 1.514605
C7 C12 1.517396
C8 H27 1.092769
C8 H28 1.091357
C8 C9 1.497272
C9 C10 1.384178
C9 C13 1.382662
C10 C14 1.385416
C11 H31 1.091628
C11 H30 1.090216
C11 H29 1.091569
C12 H32 1.090394
C12 H34 1.091378
C12 H33 1.091216
C13 H35 1.082412
C13 C15 1.392759
C14 C16 1.386055
C15 C16 1.390122
C15 H36 1.081410
C16 H37 1.082581
C17 H38 1.093623
C17 H39 1.091399
C17 C19 1.525786
C18 H41 1.088293
C18 C20 1.520956
C18 H40 1.094851
C19 H43 1.093564
C19 H42 1.094379
C19 C21 1.522678
C20 H45 1.094015
C20 H44 1.092941
C20 C22 1.527834
C21 C24 1.520734
C21 H46 1.094143
C21 H47 1.094378
C22 H49 1.092515
C22 H48 1.094747
C22 C25 1.523623
C24 H52 1.091569
C24 H50 1.090741
C24 H51 1.092100
C25 H53 1.091137
C25 H54 1.092045
C25 H55 1.090552
C26 H58 1.089513
C26 H56 1.088566
C26 H57 1.085709

Solvation input

CPCM Dielectric -0.03213130Eh

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 -1514.90914146 Eh
Nuclear Repulsion 2854.95404048 Eh
Electronic Energy -4369.86318193 Eh
One Electron Energy -7748.87688128 Eh
Two Electron Energy 3379.01369934 Eh
Potential Energy -3024.00554562 Eh
Kinetic Energy 1509.09640417 Eh
Virial Ratio 2.00385180
Dispersion correction -0.035979486 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.38072 12.22364 -0.15708
y -14.65477 13.61880 -1.03597
z -27.67086 25.48818 -2.18269
μ [Debye] 6.15410

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90914146 Eh
Final Single Point Energy -1514.94512094
CPCM Dielectric -0.0321313 Eh
Nuclear Repulsion 2854.95404048 Eh
Dispersion correction -0.035979486 Eh

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