GENERAL INFO

Title: Carbosulfan_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386218
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 1.730784
S1 N5 1.654066
O2 C10 1.342714
O2 C7 1.465084
O3 C14 1.375071
O3 C23 1.345031
O4 C23 1.211323
N5 C17 1.460111
N5 C18 1.463523
N6 C23 1.354490
N6 C26 1.458061
C7 C8 1.547236
C7 C11 1.517372
C7 C12 1.512455
C8 H27 1.090649
C8 C9 1.497968
C8 H28 1.093070
C9 C13 1.382376
C9 C10 1.385175
C10 C14 1.384915
C11 H30 1.090516
C11 H31 1.091850
C11 H29 1.091528
C12 H32 1.090377
C12 H33 1.090158
C12 H34 1.091054
C13 C15 1.393120
C13 H35 1.082415
C14 C16 1.386326
C15 C16 1.389801
C15 H36 1.081368
C16 H37 1.082568
C17 H39 1.091643
C17 H38 1.095002
C17 C19 1.523674
C18 H41 1.093637
C18 H40 1.093608
C18 C20 1.517360
C19 H43 1.093381
C19 H42 1.094597
C19 C21 1.522766
C20 H45 1.091700
C20 H44 1.094001
C20 C22 1.524130
C21 C24 1.520501
C21 H46 1.094199
C21 H47 1.094011
C22 H49 1.093995
C22 H48 1.094952
C22 C25 1.520039
C24 H51 1.091768
C24 H52 1.090676
C24 H50 1.091624
C25 H53 1.091833
C25 H54 1.091510
C25 H55 1.090638
C26 H58 1.089769
C26 H57 1.085420
C26 H56 1.089869

Solvation input

CPCM Dielectric -0.03315847Eh

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 -1514.91259796 Eh
Nuclear Repulsion 2851.99919777 Eh
Electronic Energy -4366.91179573 Eh
One Electron Energy -7742.99028484 Eh
Two Electron Energy 3376.07848911 Eh
Potential Energy -3024.01801374 Eh
Kinetic Energy 1509.10541578 Eh
Virial Ratio 2.00384810
Dispersion correction -0.035965646 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.80285 11.55655 -0.24630
y -15.04541 13.82923 -1.21618
z -24.10352 21.93462 -2.16889
μ [Debye] 6.35137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91259796 Eh
Final Single Point Energy -1514.94856361
CPCM Dielectric -0.03315847 Eh
Nuclear Repulsion 2851.99919777 Eh
Dispersion correction -0.035965646 Eh

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