GENERAL INFO

Title: Carbosulfan_CONF1831_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386303
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 1.653635
S1 N6 1.727632
O2 C10 1.344756
O2 C7 1.465783
O3 C23 1.345301
O3 C14 1.378837
O4 C23 1.211738
N5 C18 1.458776
N5 C17 1.462076
N6 C26 1.457639
N6 C23 1.355174
C7 C11 1.512378
C7 C12 1.519595
C7 C8 1.544384
C8 H28 1.090440
C8 C9 1.497705
C8 H27 1.093853
C9 C10 1.385981
C9 C13 1.381500
C10 C14 1.381956
C11 H29 1.090129
C11 H31 1.090810
C11 H30 1.090590
C12 H33 1.090319
C12 H32 1.092004
C12 H34 1.090743
C13 H35 1.082415
C13 C15 1.393805
C14 C16 1.386591
C15 C16 1.389668
C15 H36 1.081401
C16 H37 1.083152
C17 C19 1.520189
C17 H38 1.096602
C17 H39 1.092482
C18 C20 1.523611
C18 H40 1.091937
C18 H41 1.094779
C19 H42 1.091429
C19 H43 1.094138
C19 C21 1.525552
C20 C22 1.522554
C20 H44 1.092296
C20 H45 1.094168
C21 H47 1.094777
C21 H46 1.092558
C21 C24 1.522632
C22 H49 1.094104
C22 H48 1.094038
C22 C25 1.520910
C24 H52 1.090736
C24 H50 1.090737
C24 H51 1.091962
C25 H53 1.090661
C25 H54 1.091503
C25 H55 1.091529
C26 H58 1.090664
C26 H57 1.089501
C26 H56 1.085602

Solvation input

CPCM Dielectric -0.03396728Eh

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 -1514.91190224 Eh
Nuclear Repulsion 2710.51199665 Eh
Electronic Energy -4225.42389888 Eh
One Electron Energy -7460.50591378 Eh
Two Electron Energy 3235.08201490 Eh
Potential Energy -3024.01252429 Eh
Kinetic Energy 1509.10062205 Eh
Virial Ratio 2.00385082
Dispersion correction -0.030799974 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.83469 7.77751 -0.05718
y 16.50683 -16.54656 -0.03973
z -11.79066 11.18159 -0.60907
μ [Debye] 1.55822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91190224 Eh
Final Single Point Energy -1514.94270221
CPCM Dielectric -0.03396728 Eh
Nuclear Repulsion 2710.51199665 Eh
Dispersion correction -0.030799974 Eh

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