GENERAL INFO

Title: Carbosulfan_CONF751_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386194
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 1.730540
S1 N5 1.654515
O2 C7 1.463859
O2 C10 1.342464
O3 C14 1.378757
O3 C23 1.346396
O4 C23 1.211264
N5 C18 1.463185
N5 C17 1.463252
N6 C26 1.458087
N6 C23 1.354891
C7 C12 1.518590
C7 C8 1.544860
C7 C11 1.512211
C8 H28 1.090450
C8 H27 1.093819
C8 C9 1.498952
C9 C13 1.382086
C9 C10 1.385393
C10 C14 1.383704
C11 H29 1.091103
C11 H31 1.090050
C11 H30 1.091458
C12 H33 1.090821
C12 H34 1.091820
C12 H32 1.090325
C13 C15 1.393475
C13 H35 1.082382
C14 C16 1.386058
C15 H36 1.081384
C15 C16 1.390023
C16 H37 1.082577
C17 C19 1.520934
C17 H38 1.093615
C17 H39 1.090419
C18 H41 1.091923
C18 H40 1.092693
C18 C20 1.526391
C19 C21 1.524334
C19 H42 1.094128
C19 H43 1.093847
C20 H45 1.092870
C20 C22 1.524893
C20 H44 1.094812
C21 H47 1.093992
C21 H46 1.094481
C21 C24 1.520438
C22 H49 1.094388
C22 H48 1.092885
C22 C25 1.522283
C24 H50 1.091486
C24 H51 1.091440
C24 H52 1.090626
C25 H53 1.090639
C25 H55 1.090697
C25 H54 1.092060
C26 H56 1.085078
C26 H57 1.088797
C26 H58 1.090391

Solvation input

CPCM Dielectric -0.03205510Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.91100833 Eh
Nuclear Repulsion 2817.78675968 Eh
Electronic Energy -4332.69776801 Eh
One Electron Energy -7674.60406228 Eh
Two Electron Energy 3341.90629427 Eh
Potential Energy -3024.00842251 Eh
Kinetic Energy 1509.09741417 Eh
Virial Ratio 2.00385237
Dispersion correction -0.034473656 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.44122 23.85130 -0.58992
y -20.55481 18.94967 -1.60514
z -21.98064 20.50664 -1.47399
μ [Debye] 5.73857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91100833 Eh
Final Single Point Energy -1514.94548199
CPCM Dielectric -0.0320551 Eh
Nuclear Repulsion 2817.78675968 Eh
Dispersion correction -0.034473656 Eh

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