GENERAL INFO

Title: Carbosulfan_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386429
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 1.726908
S1 N5 1.639261
O2 C7 1.463761
O2 C10 1.340115
O3 C23 1.347911
O3 C14 1.374718
O4 C23 1.208436
N5 C18 1.457217
N5 C17 1.456990
N6 C26 1.456421
N6 C23 1.355442
C7 C8 1.548292
C7 C11 1.513415
C7 C12 1.517776
C8 H27 1.093657
C8 H28 1.091304
C8 C9 1.497598
C9 C13 1.382611
C9 C10 1.384211
C10 C14 1.383177
C11 H29 1.091613
C11 H30 1.090527
C11 H31 1.091007
C12 H34 1.091870
C12 H32 1.090786
C12 H33 1.091515
C13 C15 1.393081
C13 H35 1.082745
C14 C16 1.385532
C15 H36 1.081777
C15 C16 1.390059
C16 H37 1.082901
C17 H38 1.096252
C17 H39 1.090826
C17 C19 1.523751
C18 H40 1.095531
C18 C20 1.524610
C18 H41 1.088999
C19 C21 1.520989
C19 H43 1.094987
C19 H42 1.094816
C20 C22 1.522407
C20 H45 1.094990
C20 H44 1.094751
C21 H47 1.093589
C21 C24 1.520983
C21 H46 1.094087
C22 C25 1.520971
C22 H48 1.093564
C22 H49 1.094893
C24 H51 1.092157
C24 H50 1.092122
C24 H52 1.091174
C25 H53 1.091207
C25 H54 1.092082
C25 H55 1.091942
C26 H58 1.090398
C26 H56 1.089709
C26 H57 1.086083

Solvation input

CPCM Dielectric -0.02635199Eh

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 -1514.92463860 Eh
Nuclear Repulsion 2812.83036206 Eh
Electronic Energy -4327.75500065 Eh
One Electron Energy -7664.83220066 Eh
Two Electron Energy 3337.07720001 Eh
Potential Energy -3024.02787425 Eh
Kinetic Energy 1509.10323565 Eh
Virial Ratio 2.00385752
Dispersion correction -0.034813502 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.22812 17.95230 -0.27582
y -7.10332 6.29113 -0.81219
z -27.76054 25.84816 -1.91237
μ [Debye] 5.32742

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9246386 Eh
Final Single Point Energy -1514.9594521
CPCM Dielectric -0.02635199 Eh
Nuclear Repulsion 2812.83036206 Eh
Dispersion correction -0.034813502 Eh

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