GENERAL INFO

Title: Carbosulfan_CONF2481_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386277
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 1.725151
S1 N5 1.667414
O2 C7 1.467143
O2 C10 1.342895
O3 C23 1.345101
O3 C14 1.377427
O4 C23 1.211566
N5 C18 1.466260
N5 C17 1.464014
N6 C23 1.356284
N6 C26 1.459560
C7 C11 1.512346
C7 C8 1.546431
C7 C12 1.517758
C8 H28 1.090648
C8 C9 1.497688
C8 H27 1.093612
C9 C13 1.382221
C9 C10 1.385236
C10 C14 1.382881
C11 H30 1.090893
C11 H29 1.090590
C11 H31 1.090081
C12 H34 1.090777
C12 H32 1.091725
C12 H33 1.090348
C13 H35 1.082383
C13 C15 1.393498
C14 C16 1.385970
C15 H36 1.081365
C15 C16 1.389804
C16 H37 1.083092
C17 H38 1.097973
C17 C19 1.517740
C17 H39 1.092351
C18 H40 1.092906
C18 H41 1.096146
C18 C20 1.518375
C19 H43 1.093557
C19 H42 1.092011
C19 C21 1.524269
C20 C22 1.526891
C20 H45 1.092241
C20 H44 1.092972
C21 H46 1.094185
C21 C24 1.520344
C21 H47 1.093847
C22 H49 1.092400
C22 H48 1.094098
C22 C25 1.523186
C24 H51 1.091695
C24 H50 1.091476
C24 H52 1.090635
C25 H55 1.090207
C25 H53 1.090437
C25 H54 1.091930
C26 H56 1.088487
C26 H58 1.089987
C26 H57 1.085782

Solvation input

CPCM Dielectric -0.03471254Eh

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 -1514.91168302 Eh
Nuclear Repulsion 2702.78020818 Eh
Electronic Energy -4217.69189121 Eh
One Electron Energy -7444.97894717 Eh
Two Electron Energy 3227.28705597 Eh
Potential Energy -3024.01452592 Eh
Kinetic Energy 1509.10284290 Eh
Virial Ratio 2.00384920
Dispersion correction -0.030906581 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.13106 10.95944 -0.17162
y 14.90857 -14.92461 -0.01604
z -6.44068 6.23680 -0.20388
μ [Debye] 0.67860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91168302 Eh
Final Single Point Energy -1514.94258961
CPCM Dielectric -0.03471254 Eh
Nuclear Repulsion 2702.78020818 Eh
Dispersion correction -0.030906581 Eh

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