GENERAL INFO

Title: Carbosulfan_CONF704_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386202
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 1.731452
S1 N5 1.653775
O2 C10 1.342507
O2 C7 1.464302
O3 C14 1.377524
O3 C23 1.346820
O4 C23 1.211847
N5 C17 1.461944
N5 C18 1.464920
N6 C26 1.458068
N6 C23 1.353563
C7 C8 1.546176
C7 C11 1.512298
C7 C12 1.518057
C8 H27 1.093586
C8 H28 1.090651
C8 C9 1.498315
C9 C13 1.382220
C9 C10 1.385307
C10 C14 1.384730
C11 H29 1.090935
C11 H31 1.090157
C11 H30 1.091469
C12 H33 1.090761
C12 H34 1.091778
C12 H32 1.090223
C13 C15 1.393006
C13 H35 1.082374
C14 C16 1.386193
C15 C16 1.389739
C15 H36 1.081365
C16 H37 1.082580
C17 H38 1.094256
C17 H39 1.090504
C17 C19 1.525046
C18 H41 1.091108
C18 C20 1.521153
C18 H40 1.091590
C19 H42 1.092507
C19 C21 1.525405
C19 H43 1.093393
C20 H44 1.094227
C20 H45 1.093094
C20 C22 1.527333
C21 H46 1.092930
C21 H47 1.094113
C21 C24 1.521102
C22 H49 1.093932
C22 H48 1.092464
C22 C25 1.523090
C24 H50 1.090579
C24 H51 1.091902
C24 H52 1.090685
C25 H55 1.091225
C25 H53 1.090740
C25 H54 1.092253
C26 H56 1.085191
C26 H57 1.089052
C26 H58 1.089852

Solvation input

CPCM Dielectric -0.03215290Eh

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 -1514.90979668 Eh
Nuclear Repulsion 2859.70623352 Eh
Electronic Energy -4374.61603020 Eh
One Electron Energy -7758.45569549 Eh
Two Electron Energy 3383.83966529 Eh
Potential Energy -3024.01055891 Eh
Kinetic Energy 1509.10076223 Eh
Virial Ratio 2.00384934
Dispersion correction -0.036837255 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.04719 13.10453 0.05734
y -14.43360 13.52153 -0.91207
z -28.51473 26.34312 -2.17161
μ [Debye] 5.98865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90979668 Eh
Final Single Point Energy -1514.94663394
CPCM Dielectric -0.0321529 Eh
Nuclear Repulsion 2859.70623352 Eh
Dispersion correction -0.036837255 Eh

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