GENERAL INFO

Title: Carbosulfan_CONF1304_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386344
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 1.648615
S1 N6 1.733708
O2 C10 1.342962
O2 C7 1.465942
O3 C14 1.377832
O3 C23 1.347715
O4 C23 1.211604
N5 C17 1.459638
N5 C18 1.463466
N6 C23 1.352612
N6 C26 1.458058
C7 C12 1.512968
C7 C11 1.518563
C7 C8 1.546410
C8 H27 1.090729
C8 C9 1.498440
C8 H28 1.093514
C9 C10 1.384922
C9 C13 1.382337
C10 C14 1.384479
C11 H30 1.090517
C11 H31 1.092128
C11 H29 1.091614
C12 H33 1.090578
C12 H34 1.090091
C12 H32 1.091415
C13 H35 1.082428
C13 C15 1.393305
C14 C16 1.386297
C15 H36 1.081460
C15 C16 1.390035
C16 H37 1.082594
C17 H39 1.091829
C17 H38 1.092106
C17 C19 1.526299
C18 C20 1.521901
C18 H40 1.094978
C18 H41 1.089299
C19 H43 1.091676
C19 H42 1.093218
C19 C21 1.526332
C20 H44 1.093760
C20 H45 1.094049
C20 C22 1.524237
C21 H46 1.094377
C21 C24 1.522808
C21 H47 1.092651
C22 H49 1.094520
C22 C25 1.520649
C22 H48 1.094125
C24 H52 1.092273
C24 H51 1.090756
C24 H50 1.090920
C25 H54 1.091532
C25 H53 1.090583
C25 H55 1.091545
C26 H58 1.089888
C26 H56 1.085603
C26 H57 1.089999

Solvation input

CPCM Dielectric -0.03375355Eh

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 -1514.90992990 Eh
Nuclear Repulsion 2821.18441320 Eh
Electronic Energy -4336.09434309 Eh
One Electron Energy -7681.29257258 Eh
Two Electron Energy 3345.19822948 Eh
Potential Energy -3023.99483848 Eh
Kinetic Energy 1509.08490858 Eh
Virial Ratio 2.00385997
Dispersion correction -0.034742674 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.82541 14.69685 -0.12856
y -11.88656 10.86321 -1.02335
z -34.72997 32.48374 -2.24623
μ [Debye] 6.28257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9099299 Eh
Final Single Point Energy -1514.94467257
CPCM Dielectric -0.03375355 Eh
Nuclear Repulsion 2821.1844132 Eh
Dispersion correction -0.034742674 Eh

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