GENERAL INFO

Title: Carbosulfan_CONF152_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386585
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 1.728940
S1 N5 1.653233
O2 C10 1.339863
O2 C7 1.464600
O3 C14 1.373595
O3 C23 1.346209
O4 C23 1.208288
N5 C17 1.458983
N5 C18 1.461548
N6 C23 1.356751
N6 C26 1.456733
C7 C8 1.550680
C7 C11 1.515369
C7 C12 1.516606
C8 H27 1.092959
C8 H28 1.091818
C8 C9 1.497057
C9 C13 1.382820
C9 C10 1.384113
C10 C14 1.385046
C11 H30 1.091516
C11 H29 1.090659
C11 H31 1.091268
C12 H32 1.091463
C12 H33 1.090756
C12 H34 1.091529
C13 C15 1.392494
C13 H35 1.082850
C14 C16 1.385624
C15 C16 1.390107
C15 H36 1.081767
C16 H37 1.082902
C17 H39 1.090780
C17 H38 1.095601
C17 C19 1.533090
C18 H41 1.094820
C18 H40 1.093310
C18 C20 1.519124
C19 H43 1.094817
C19 H42 1.093647
C19 C21 1.525715
C20 H45 1.091081
C20 H44 1.094396
C20 C22 1.523789
C21 H46 1.091784
C21 C24 1.520773
C21 H47 1.094697
C22 H49 1.094367
C22 H48 1.094934
C22 C25 1.520699
C24 H50 1.092274
C24 H52 1.091204
C24 H51 1.092188
C25 H54 1.092196
C25 H55 1.091852
C25 H53 1.091003
C26 H58 1.086204
C26 H56 1.091586
C26 H57 1.089075

Solvation input

CPCM Dielectric -0.02568849Eh

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 -1514.92267467 Eh
Nuclear Repulsion 2858.61857539 Eh
Electronic Energy -4373.54125007 Eh
One Electron Energy -7756.21047157 Eh
Two Electron Energy 3382.66922151 Eh
Potential Energy -3024.02120045 Eh
Kinetic Energy 1509.09852578 Eh
Virial Ratio 2.00385936
Dispersion correction -0.036059309 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.76146 10.43678 -0.32468
y -14.89150 13.72995 -1.16155
z -23.57820 21.80330 -1.77490
μ [Debye] 5.45444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92267467 Eh
Final Single Point Energy -1514.95873398
CPCM Dielectric -0.02568849 Eh
Nuclear Repulsion 2858.61857539 Eh
Dispersion correction -0.036059309 Eh

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