GENERAL INFO

Title: Carbosulfan_CONF1529_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386325
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 1.728807
S1 N5 1.653486
O2 C7 1.466896
O2 C10 1.343299
O3 C14 1.379552
O3 C23 1.347666
O4 C23 1.211700
N5 C17 1.463859
N5 C18 1.460392
N6 C23 1.354722
N6 C26 1.457477
C7 C8 1.546303
C7 C12 1.512265
C7 C11 1.517913
C8 C9 1.497321
C8 H28 1.093601
C8 H27 1.090647
C9 C13 1.381778
C9 C10 1.385576
C10 C14 1.382282
C11 H31 1.091829
C11 H30 1.090316
C11 H29 1.090728
C12 H34 1.090486
C12 H33 1.090955
C12 H32 1.090065
C13 C15 1.393644
C13 H35 1.082466
C14 C16 1.385997
C15 C16 1.389569
C15 H36 1.081283
C16 H37 1.083392
C17 H38 1.094970
C17 H39 1.094255
C17 C19 1.518791
C18 H41 1.095064
C18 H40 1.091182
C18 C20 1.524182
C19 H42 1.092831
C19 C21 1.526941
C19 H43 1.093183
C20 C22 1.524337
C20 H44 1.092665
C20 H45 1.093828
C21 H46 1.094090
C21 C24 1.522705
C21 H47 1.092587
C22 C25 1.520516
C22 H49 1.094542
C22 H48 1.093997
C24 H51 1.090527
C24 H52 1.090649
C24 H50 1.092113
C25 H55 1.090648
C25 H54 1.091857
C25 H53 1.091476
C26 H57 1.091431
C26 H56 1.088724
C26 H58 1.087118

Solvation input

CPCM Dielectric -0.03503961Eh

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 -1514.91220224 Eh
Nuclear Repulsion 2702.23761307 Eh
Electronic Energy -4217.14981531 Eh
One Electron Energy -7443.84753533 Eh
Two Electron Energy 3226.69772002 Eh
Potential Energy -3024.00318878 Eh
Kinetic Energy 1509.09098654 Eh
Virial Ratio 2.00385743
Dispersion correction -0.031322314 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.53160 18.45240 -0.07921
y 8.84565 -8.36291 0.48274
z -13.93512 13.92762 -0.00749
μ [Debye] 1.24359

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91220224 Eh
Final Single Point Energy -1514.94352456
CPCM Dielectric -0.03503961 Eh
Nuclear Repulsion 2702.23761307 Eh
Dispersion correction -0.031322314 Eh

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