GENERAL INFO

Title: Carbosulfan_CONF1031_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386635
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 1.725557
S1 N5 1.651701
O2 C10 1.340238
O2 C7 1.463168
O3 C23 1.347266
O3 C14 1.376562
O4 C23 1.209151
N5 C17 1.458613
N5 C18 1.461001
N6 C26 1.455792
N6 C23 1.357587
C7 C11 1.512501
C7 C8 1.547107
C7 C12 1.518270
C8 C9 1.498060
C8 H27 1.093873
C8 H28 1.090739
C9 C13 1.381974
C9 C10 1.385631
C10 C14 1.382982
C11 H29 1.090525
C11 H30 1.091065
C11 H31 1.090527
C12 H33 1.091236
C12 H34 1.092012
C12 H32 1.090863
C13 H35 1.082685
C13 C15 1.392870
C14 C16 1.386034
C15 H36 1.081628
C15 C16 1.389393
C16 H37 1.083077
C17 H38 1.095964
C17 C19 1.525389
C17 H39 1.091629
C18 C20 1.519323
C18 H40 1.094363
C18 H41 1.097446
C19 H43 1.092974
C19 H42 1.094460
C19 C21 1.523214
C20 H44 1.094218
C20 H45 1.092959
C20 C22 1.524371
C21 H47 1.094987
C21 C24 1.520678
C21 H46 1.094529
C22 H49 1.094483
C22 C25 1.521840
C22 H48 1.094614
C24 H52 1.092362
C24 H51 1.091391
C24 H50 1.091948
C25 H55 1.092202
C25 H53 1.091829
C25 H54 1.091596
C26 H56 1.088795
C26 H57 1.086483
C26 H58 1.089956

Solvation input

CPCM Dielectric -0.02797276Eh

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 -1514.92693614 Eh
Nuclear Repulsion 2687.73530644 Eh
Electronic Energy -4202.66224258 Eh
One Electron Energy -7414.67016005 Eh
Two Electron Energy 3212.00791747 Eh
Potential Energy -3024.01760717 Eh
Kinetic Energy 1509.09067103 Eh
Virial Ratio 2.00386741
Dispersion correction -0.030568778 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.59363 19.35211 -0.24153
y 11.34834 -11.11791 0.23043
z -10.51420 10.72682 0.21262
μ [Debye] 1.00600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92693614 Eh
Final Single Point Energy -1514.95750492
CPCM Dielectric -0.02797276 Eh
Nuclear Repulsion 2687.73530644 Eh
Dispersion correction -0.030568778 Eh

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