GENERAL INFO

Title: Carbosulfan_CONF63_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386436
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 1.651959
S1 N6 1.728342
O2 C10 1.341273
O2 C7 1.462859
O3 C23 1.347783
O3 C14 1.374837
O4 C23 1.208569
N5 C18 1.458254
N5 C17 1.463304
N6 C26 1.457246
N6 C23 1.354680
C7 C8 1.547196
C7 C12 1.513086
C7 C11 1.518318
C8 H27 1.091083
C8 H28 1.094066
C8 C9 1.498418
C9 C10 1.384303
C9 C13 1.382550
C10 C14 1.383612
C11 H29 1.091180
C11 H30 1.090798
C11 H31 1.091914
C12 H32 1.091168
C12 H33 1.090633
C12 H34 1.091503
C13 H35 1.082773
C13 C15 1.393038
C14 C16 1.385355
C15 C16 1.390523
C15 H36 1.081707
C16 H37 1.082892
C17 H38 1.092370
C17 H39 1.094656
C17 C19 1.520029
C18 H40 1.091236
C18 C20 1.527348
C18 H41 1.095809
C19 H42 1.092532
C19 H43 1.093733
C19 C21 1.527306
C20 H45 1.093513
C20 C22 1.525920
C20 H44 1.093601
C21 C24 1.522659
C21 H46 1.094542
C21 H47 1.093126
C22 C25 1.522439
C22 H49 1.094796
C22 H48 1.093008
C24 H52 1.091994
C24 H50 1.091103
C24 H51 1.091350
C25 H53 1.091218
C25 H55 1.091039
C25 H54 1.092125
C26 H56 1.089025
C26 H57 1.089960
C26 H58 1.085153

Solvation input

CPCM Dielectric -0.02606429Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.92368938 Eh
Nuclear Repulsion 2861.71372780 Eh
Electronic Energy -4376.63741718 Eh
One Electron Energy -7762.49347166 Eh
Two Electron Energy 3385.85605448 Eh
Potential Energy -3024.02335389 Eh
Kinetic Energy 1509.09966451 Eh
Virial Ratio 2.00385927
Dispersion correction -0.036855597 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.24439 3.19052 -0.05387
y -1.65822 0.66745 -0.99077
z -28.81011 26.84557 -1.96454
μ [Debye] 5.59423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92368938 Eh
Final Single Point Energy -1514.96054498
CPCM Dielectric -0.02606429 Eh
Nuclear Repulsion 2861.7137278 Eh
Dispersion correction -0.036855597 Eh

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