GENERAL INFO

Title: Carbosulfan_CONF2092_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386284
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 1.723742
S1 N5 1.667801
O2 C7 1.465871
O2 C10 1.342774
O3 C23 1.344767
O3 C14 1.379344
O4 C23 1.211316
N5 C18 1.464223
N5 C17 1.463390
N6 C26 1.458454
N6 C23 1.356874
C7 C8 1.546363
C7 C11 1.513155
C7 C12 1.518328
C8 H27 1.093513
C8 C9 1.497672
C8 H28 1.090710
C9 C13 1.382164
C9 C10 1.385009
C10 C14 1.382693
C11 H31 1.090660
C11 H30 1.090165
C11 H29 1.090867
C12 H34 1.090772
C12 H32 1.091742
C12 H33 1.090342
C13 H35 1.082425
C13 C15 1.393415
C14 C16 1.385626
C15 C16 1.390045
C15 H36 1.081374
C16 H37 1.083027
C17 H38 1.098141
C17 C19 1.517788
C17 H39 1.092347
C18 H40 1.092640
C18 H41 1.098096
C18 C20 1.518006
C19 H43 1.093470
C19 H42 1.091771
C19 C21 1.523269
C20 H44 1.093897
C20 C22 1.524246
C20 H45 1.092685
C21 H46 1.094117
C21 C24 1.520126
C21 H47 1.093793
C22 H49 1.093958
C22 H48 1.094262
C22 C25 1.520417
C24 H50 1.091771
C24 H51 1.090586
C24 H52 1.091526
C25 H55 1.091610
C25 H54 1.090669
C25 H53 1.091740
C26 H57 1.089583
C26 H56 1.090464
C26 H58 1.086044

Solvation input

CPCM Dielectric -0.03456996Eh

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 -1514.91320647 Eh
Nuclear Repulsion 2688.50237685 Eh
Electronic Energy -4203.41558333 Eh
One Electron Energy -7416.42382494 Eh
Two Electron Energy 3213.00824161 Eh
Potential Energy -3024.01763518 Eh
Kinetic Energy 1509.10442871 Eh
Virial Ratio 2.00384916
Dispersion correction -0.030181847 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.32077 13.23457 -0.08621
y 15.53232 -15.57325 -0.04093
z -5.30458 5.03832 -0.26626
μ [Debye] 0.71894

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91320647 Eh
Final Single Point Energy -1514.94338832
CPCM Dielectric -0.03456996 Eh
Nuclear Repulsion 2688.50237685 Eh
Dispersion correction -0.030181847 Eh

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