GENERAL INFO

Title: Carbosulfan_CONF93_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386176
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 1.656377
S1 N6 1.730163
O2 C10 1.344968
O2 C7 1.466161
O3 C14 1.375850
O3 C23 1.346500
O4 C23 1.211450
N5 C18 1.464109
N5 C17 1.461173
N6 C26 1.458845
N6 C23 1.353200
C7 C12 1.511413
C7 C11 1.518808
C7 C8 1.544331
C8 H27 1.090436
C8 H28 1.093766
C8 C9 1.499094
C9 C13 1.382051
C9 C10 1.385845
C10 C14 1.384477
C11 H30 1.090498
C11 H31 1.092276
C11 H29 1.091202
C12 H32 1.090422
C12 H33 1.089982
C12 H34 1.091735
C13 C15 1.393510
C13 H35 1.082402
C14 C16 1.386450
C15 C16 1.389589
C15 H36 1.081430
C16 H37 1.082554
C17 H38 1.094804
C17 H39 1.091833
C17 C19 1.524523
C18 C20 1.518744
C18 H41 1.093310
C18 H40 1.092503
C19 H43 1.093446
C19 H42 1.094177
C19 C21 1.522601
C20 H45 1.091721
C20 H44 1.094126
C20 C22 1.526458
C21 C24 1.520815
C21 H46 1.094175
C21 H47 1.093955
C22 H49 1.095021
C22 H48 1.092597
C22 C25 1.522092
C24 H51 1.091760
C24 H52 1.090715
C24 H50 1.091654
C25 H53 1.092054
C25 H54 1.091228
C25 H55 1.090685
C26 H58 1.085245
C26 H56 1.089925
C26 H57 1.089173

Solvation input

CPCM Dielectric -0.03347240Eh

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 -1514.91145317 Eh
Nuclear Repulsion 2873.35912352 Eh
Electronic Energy -4388.27057669 Eh
One Electron Energy -7785.56324495 Eh
Two Electron Energy 3397.29266826 Eh
Potential Energy -3024.00951000 Eh
Kinetic Energy 1509.09805684 Eh
Virial Ratio 2.00385223
Dispersion correction -0.037334957 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.16522 12.00119 -0.16404
y -16.04633 14.93693 -1.10940
z -27.27871 25.00325 -2.27546
μ [Debye] 6.44805

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91145317 Eh
Final Single Point Energy -1514.94878812
CPCM Dielectric -0.0334724 Eh
Nuclear Repulsion 2873.35912352 Eh
Dispersion correction -0.037334957 Eh

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