GENERAL INFO

Title: Carbosulfan_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386627
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 1.654347
S1 N6 1.727113
O2 C10 1.339353
O2 C7 1.462841
O3 C23 1.347124
O3 C14 1.374549
O4 C23 1.208170
N5 C18 1.459048
N5 C17 1.462623
N6 C23 1.356182
N6 C26 1.457548
C7 C8 1.549768
C7 C12 1.514066
C7 C11 1.516997
C8 H27 1.091600
C8 H28 1.093408
C8 C9 1.498033
C9 C10 1.384005
C9 C13 1.382831
C10 C14 1.384700
C11 H29 1.091303
C11 H31 1.091799
C11 H30 1.090817
C12 H33 1.091380
C12 H34 1.090678
C12 H32 1.091567
C13 H35 1.082794
C13 C15 1.392779
C14 C16 1.385528
C15 C16 1.390643
C15 H36 1.081690
C16 H37 1.082936
C17 C19 1.519287
C17 H38 1.094083
C17 H39 1.094009
C18 H41 1.095316
C18 C20 1.525558
C18 H40 1.092219
C19 H42 1.091475
C19 C21 1.524471
C19 H43 1.094224
C20 H44 1.093063
C20 C22 1.522833
C20 H45 1.094463
C21 H46 1.094883
C21 H47 1.094360
C21 C24 1.520528
C22 H49 1.094474
C22 H48 1.094563
C22 C25 1.521033
C24 H52 1.092090
C24 H51 1.091914
C24 H50 1.091006
C25 H53 1.092021
C25 H54 1.091109
C25 H55 1.092010
C26 H58 1.086070
C26 H56 1.089975
C26 H57 1.090944

Solvation input

CPCM Dielectric -0.02580722Eh

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 -1514.92645835 Eh
Nuclear Repulsion 2836.40839265 Eh
Electronic Energy -4351.33485100 Eh
One Electron Energy -7711.81941474 Eh
Two Electron Energy 3360.48456374 Eh
Potential Energy -3024.02541575 Eh
Kinetic Energy 1509.09895740 Eh
Virial Ratio 2.00386158
Dispersion correction -0.034746517 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.88237 1.98066 0.09830
y -1.08550 0.35508 -0.73042
z -29.29626 27.27351 -2.02275
μ [Debye] 5.47207

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92645835 Eh
Final Single Point Energy -1514.96120487
CPCM Dielectric -0.02580722 Eh
Nuclear Repulsion 2836.40839265 Eh
Dispersion correction -0.034746517 Eh

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