GENERAL INFO

Title: Carbosulfan_CONF311_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386265
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 1.654591
S1 N6 1.731944
O2 C7 1.464825
O2 C10 1.342270
O3 C23 1.346689
O3 C14 1.377998
O4 C23 1.211305
N5 C18 1.461620
N5 C17 1.463021
N6 C26 1.457360
N6 C23 1.355229
C7 C8 1.545439
C7 C12 1.512206
C7 C11 1.518641
C8 C9 1.498450
C8 H28 1.093611
C8 H27 1.090590
C9 C10 1.385224
C9 C13 1.382187
C10 C14 1.384102
C11 H31 1.091742
C11 H30 1.090236
C11 H29 1.091197
C12 H34 1.090189
C12 H33 1.091146
C12 H32 1.091545
C13 H35 1.082381
C13 C15 1.393066
C14 C16 1.386332
C15 H36 1.081382
C15 C16 1.389621
C16 H37 1.082568
C17 C19 1.519739
C17 H38 1.090149
C17 H39 1.093553
C18 H40 1.091532
C18 C20 1.525070
C18 H41 1.093854
C19 C21 1.524372
C19 H42 1.093960
C19 H43 1.093974
C20 C22 1.522807
C20 H44 1.093725
C20 H45 1.094553
C21 H46 1.094021
C21 H47 1.094436
C21 C24 1.520228
C22 C25 1.520699
C22 H49 1.094123
C22 H48 1.094177
C24 H51 1.090610
C24 H50 1.091504
C24 H52 1.091448
C25 H54 1.090687
C25 H55 1.091622
C25 H53 1.092046
C26 H56 1.085551
C26 H58 1.087867
C26 H57 1.090949

Solvation input

CPCM Dielectric -0.03182971Eh

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 -1514.91222871 Eh
Nuclear Repulsion 2825.77649407 Eh
Electronic Energy -4340.68872278 Eh
One Electron Energy -7690.61551386 Eh
Two Electron Energy 3349.92679108 Eh
Potential Energy -3024.01172781 Eh
Kinetic Energy 1509.09949910 Eh
Virial Ratio 2.00385179
Dispersion correction -0.034775459 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.42535 9.18953 -0.23581
y -7.20337 6.06259 -1.14078
z -35.21951 33.34540 -1.87411
μ [Debye] 5.60884

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91222871 Eh
Final Single Point Energy -1514.94700417
CPCM Dielectric -0.03182971 Eh
Nuclear Repulsion 2825.77649407 Eh
Dispersion correction -0.034775459 Eh

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