GENERAL INFO

Title: Carbosulfan_CONF987_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386370
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 1.656095
S1 N6 1.721966
O2 C7 1.465496
O2 C10 1.339441
O3 C14 1.376709
O3 C23 1.346316
O4 C23 1.208132
N5 C18 1.460822
N5 C17 1.462186
N6 C26 1.456775
N6 C23 1.358564
C7 C12 1.513798
C7 C8 1.549228
C7 C11 1.517274
C8 C9 1.496684
C8 H28 1.093200
C8 H27 1.091533
C9 C10 1.385840
C9 C13 1.381352
C10 C14 1.383063
C11 H29 1.091768
C11 H31 1.090935
C11 H30 1.091130
C12 H32 1.091011
C12 H34 1.091232
C12 H33 1.090619
C13 H35 1.082788
C13 C15 1.393261
C14 C16 1.386732
C15 H36 1.081688
C15 C16 1.388775
C16 H37 1.083086
C17 H39 1.097979
C17 H38 1.090913
C17 C19 1.522596
C18 H41 1.097408
C18 H40 1.092051
C18 C20 1.518397
C19 H42 1.094254
C19 C21 1.523567
C19 H43 1.094391
C20 C22 1.522442
C20 H45 1.093941
C20 H44 1.093204
C21 C24 1.520700
C21 H47 1.094189
C21 H46 1.094386
C22 C25 1.521355
C22 H48 1.094995
C22 H49 1.092888
C24 H51 1.091081
C24 H52 1.091846
C24 H50 1.091840
C25 H55 1.091979
C25 H54 1.092150
C25 H53 1.091194
C26 H58 1.089194
C26 H57 1.086524
C26 H56 1.090829

Solvation input

CPCM Dielectric -0.02747278Eh

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 -1514.92666079 Eh
Nuclear Repulsion 2721.69849279 Eh
Electronic Energy -4236.62515358 Eh
One Electron Energy -7482.52430245 Eh
Two Electron Energy 3245.89914887 Eh
Potential Energy -3024.03274284 Eh
Kinetic Energy 1509.10608205 Eh
Virial Ratio 2.00385697
Dispersion correction -0.031281371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.82709 24.54713 -0.27996
y -9.22561 8.11170 -1.11391
z -30.33627 28.92960 -1.40667
μ [Debye] 4.61592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92666079 Eh
Final Single Point Energy -1514.95794216
CPCM Dielectric -0.02747278 Eh
Nuclear Repulsion 2721.69849279 Eh
Dispersion correction -0.031281371 Eh

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