GENERAL INFO

Title: Carbosulfan_CONF2150_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386281
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 1.668755
S1 N6 1.723678
O2 C7 1.466429
O2 C10 1.343389
O3 C23 1.345476
O3 C14 1.378818
O4 C23 1.211289
N5 C18 1.465370
N5 C17 1.463679
N6 C26 1.458728
N6 C23 1.356619
C7 C8 1.545826
C7 C11 1.512353
C7 C12 1.518184
C8 H28 1.090628
C8 H27 1.093722
C8 C9 1.497817
C9 C10 1.385176
C9 C13 1.382228
C10 C14 1.382693
C11 H29 1.090567
C11 H31 1.090107
C11 H30 1.090916
C12 H33 1.090340
C12 H34 1.090769
C12 H32 1.091761
C13 H35 1.082472
C13 C15 1.393397
C14 C16 1.385782
C15 C16 1.389903
C15 H36 1.081376
C16 H37 1.082881
C17 C19 1.518046
C17 H38 1.098448
C17 H39 1.092363
C18 H41 1.098153
C18 H40 1.092905
C18 C20 1.517804
C19 H43 1.093554
C19 H42 1.091654
C19 C21 1.524620
C20 H45 1.092315
C20 H44 1.093792
C20 C22 1.524353
C21 H46 1.094477
C21 C24 1.519749
C21 H47 1.093808
C22 H49 1.093746
C22 H48 1.094098
C22 C25 1.520343
C24 H52 1.090715
C24 H51 1.092001
C24 H50 1.091634
C25 H55 1.090576
C25 H54 1.091532
C25 H53 1.091555
C26 H56 1.089038
C26 H58 1.090306
C26 H57 1.085746

Solvation input

CPCM Dielectric -0.03449173Eh

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 -1514.91283502 Eh
Nuclear Repulsion 2692.62267506 Eh
Electronic Energy -4207.53551007 Eh
One Electron Energy -7424.67956017 Eh
Two Electron Energy 3217.14405010 Eh
Potential Energy -3024.01366420 Eh
Kinetic Energy 1509.10082918 Eh
Virial Ratio 2.00385130
Dispersion correction -0.030394348 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.57636 12.45369 -0.12267
y 16.16156 -16.16366 -0.00210
z -5.07792 4.93601 -0.14191
μ [Debye] 0.47682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91283502 Eh
Final Single Point Energy -1514.94322937
CPCM Dielectric -0.03449173 Eh
Nuclear Repulsion 2692.62267506 Eh
Dispersion correction -0.030394348 Eh

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