GENERAL INFO

Title: Carbosulfan_CONF91_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386177
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 1.645192
S1 N6 1.735170
O2 C10 1.345427
O2 C7 1.466606
O3 C23 1.345754
O3 C14 1.376696
O4 C23 1.211416
N5 C18 1.458296
N5 C17 1.460224
N6 C23 1.356064
N6 C26 1.457546
C7 C8 1.541757
C7 C11 1.510858
C7 C12 1.519822
C8 H27 1.094292
C8 C9 1.498557
C8 H28 1.090305
C9 C10 1.387539
C9 C13 1.380992
C10 C14 1.384698
C11 H30 1.090333
C11 H31 1.090847
C11 H29 1.090040
C12 H32 1.090294
C12 H34 1.091770
C12 H33 1.090625
C13 H35 1.082383
C13 C15 1.393401
C14 C16 1.387949
C15 H36 1.081442
C15 C16 1.388622
C16 H37 1.082619
C17 H38 1.095870
C17 C19 1.519129
C17 H39 1.093935
C18 H41 1.095134
C18 H40 1.090910
C18 C20 1.524476
C19 H43 1.093707
C19 H42 1.094111
C19 C21 1.522168
C20 H44 1.091878
C20 H45 1.094203
C20 C22 1.524230
C21 H47 1.092391
C21 C24 1.520897
C21 H46 1.094319
C22 H48 1.094515
C22 C25 1.519811
C22 H49 1.094504
C24 H51 1.090666
C24 H52 1.091676
C24 H50 1.091590
C25 H55 1.090804
C25 H54 1.091172
C25 H53 1.091525
C26 H56 1.087927
C26 H57 1.085798
C26 H58 1.090763

Solvation input

CPCM Dielectric -0.03184685Eh

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 -1514.91006095 Eh
Nuclear Repulsion 2774.26870430 Eh
Electronic Energy -4289.17876526 Eh
One Electron Energy -7588.16938178 Eh
Two Electron Energy 3298.99061652 Eh
Potential Energy -3024.00666939 Eh
Kinetic Energy 1509.09660844 Eh
Virial Ratio 2.00385227
Dispersion correction -0.033401288 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.55959 14.76363 0.20405
y -5.54197 5.14149 -0.40048
z -22.64291 20.80339 -1.83952
μ [Debye] 4.81323

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91006095 Eh
Final Single Point Energy -1514.94346224
CPCM Dielectric -0.03184685 Eh
Nuclear Repulsion 2774.2687043 Eh
Dispersion correction -0.033401288 Eh

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