GENERAL INFO

Title: Carbosulfan_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386255
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 1.655348
S1 N6 1.730363
O2 C10 1.340330
O2 C7 1.465330
O3 C14 1.375782
O3 C23 1.344508
O4 C23 1.211448
N5 C18 1.463208
N5 C17 1.460748
N6 C26 1.458659
N6 C23 1.354858
C7 C8 1.550603
C7 C11 1.515546
C7 C12 1.515609
C8 H28 1.091755
C8 H27 1.092255
C8 C9 1.497246
C9 C13 1.382876
C9 C10 1.384112
C10 C14 1.385345
C11 H31 1.091567
C11 H30 1.090332
C11 H29 1.091481
C12 H33 1.091141
C12 H34 1.090161
C12 H32 1.090954
C13 C15 1.392632
C13 H35 1.082449
C14 C16 1.386145
C15 C16 1.390081
C15 H36 1.081381
C16 H37 1.082603
C17 H38 1.095091
C17 H39 1.090637
C17 C19 1.525244
C18 C20 1.517850
C18 H41 1.093898
C18 H40 1.093562
C19 H42 1.093491
C19 C21 1.526542
C19 H43 1.093175
C20 H45 1.091619
C20 H44 1.093878
C20 C22 1.524019
C21 C24 1.522641
C21 H46 1.092411
C21 H47 1.094480
C22 H49 1.093939
C22 H48 1.094936
C22 C25 1.520406
C24 H52 1.092030
C24 H51 1.090766
C24 H50 1.090754
C25 H54 1.092069
C25 H55 1.091592
C25 H53 1.090575
C26 H56 1.085899
C26 H57 1.090603
C26 H58 1.089794

Solvation input

CPCM Dielectric -0.03270463Eh

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 -1514.91128018 Eh
Nuclear Repulsion 2843.54161249 Eh
Electronic Energy -4358.45289266 Eh
One Electron Energy -7726.18441275 Eh
Two Electron Energy 3367.73152009 Eh
Potential Energy -3024.01152151 Eh
Kinetic Energy 1509.10024134 Eh
Virial Ratio 2.00385066
Dispersion correction -0.035822157 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.68379 12.59362 -0.09017
y -12.52913 11.33329 -1.19584
z -22.11550 19.98923 -2.12627
μ [Debye] 6.20489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91128018 Eh
Final Single Point Energy -1514.94710233
CPCM Dielectric -0.03270463 Eh
Nuclear Repulsion 2843.54161249 Eh
Dispersion correction -0.035822157 Eh

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