GENERAL INFO

Title: Carbosulfan_CONF1842_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386301
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 1.652649
S1 N6 1.727282
O2 C10 1.344053
O2 C7 1.465834
O3 C14 1.378734
O3 C23 1.346013
O4 C23 1.211908
N5 C17 1.459364
N5 C18 1.462056
N6 C23 1.354238
N6 C26 1.458250
C7 C11 1.519094
C7 C12 1.511918
C7 C8 1.545469
C8 H27 1.090505
C8 H28 1.093779
C8 C9 1.497963
C9 C13 1.382003
C9 C10 1.385737
C10 C14 1.381646
C11 H31 1.090250
C11 H30 1.090837
C11 H29 1.092179
C12 H34 1.090234
C12 H32 1.090869
C12 H33 1.090612
C13 H35 1.082411
C13 C15 1.393897
C14 C16 1.386357
C15 C16 1.389614
C15 H36 1.081431
C16 H37 1.083136
C17 C19 1.523297
C17 H38 1.094799
C17 H39 1.091726
C18 H41 1.096544
C18 H40 1.092130
C18 C20 1.520058
C19 H42 1.094301
C19 H43 1.092661
C19 C21 1.523552
C20 H44 1.094228
C20 H45 1.091618
C20 C22 1.525391
C21 C24 1.520645
C21 H47 1.094156
C21 H46 1.094227
C22 C25 1.523118
C22 H49 1.094901
C22 H48 1.092854
C24 H52 1.091639
C24 H51 1.090745
C24 H50 1.091490
C25 H53 1.090626
C25 H55 1.091163
C25 H54 1.092440
C26 H58 1.090222
C26 H57 1.085359
C26 H56 1.089568

Solvation input

CPCM Dielectric -0.03413718Eh

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 -1514.91208920 Eh
Nuclear Repulsion 2708.22515121 Eh
Electronic Energy -4223.13724042 Eh
One Electron Energy -7455.95076782 Eh
Two Electron Energy 3232.81352740 Eh
Potential Energy -3024.01163284 Eh
Kinetic Energy 1509.09954363 Eh
Virial Ratio 2.00385166
Dispersion correction -0.030756528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.80109 15.90054 0.09945
y 7.75680 -7.41344 0.34336
z -13.70866 13.22978 -0.47888
μ [Debye] 1.51895

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9120892 Eh
Final Single Point Energy -1514.94284573
CPCM Dielectric -0.03413718 Eh
Nuclear Repulsion 2708.22515121 Eh
Dispersion correction -0.030756528 Eh

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