GENERAL INFO

Title: Carbosulfan_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386200
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 1.637514
S1 N6 1.729134
O2 C7 1.464455
O2 C10 1.341816
O3 C14 1.379003
O3 C23 1.346459
O4 C23 1.211686
N5 C17 1.458491
N5 C18 1.456174
N6 C23 1.354861
N6 C26 1.458419
C7 C8 1.545321
C7 C11 1.512515
C7 C12 1.518061
C8 C9 1.497811
C8 H28 1.090700
C8 H27 1.093582
C9 C13 1.381512
C9 C10 1.386501
C10 C14 1.383927
C11 H31 1.091328
C11 H29 1.090945
C11 H30 1.090055
C12 H32 1.091848
C12 H34 1.090794
C12 H33 1.090213
C13 C15 1.393127
C13 H35 1.082426
C14 C16 1.387288
C15 C16 1.388815
C15 H36 1.081451
C16 H37 1.082700
C17 C19 1.521245
C17 H38 1.092346
C17 H39 1.093074
C18 H41 1.095972
C18 H40 1.090038
C18 C20 1.523005
C19 C21 1.522666
C19 H42 1.094787
C19 H43 1.094819
C20 H45 1.093668
C20 C22 1.526245
C20 H44 1.091944
C21 C24 1.520611
C21 H46 1.094159
C21 H47 1.094113
C22 H49 1.094434
C22 C25 1.522976
C22 H48 1.093001
C24 H50 1.091530
C24 H52 1.090653
C24 H51 1.091479
C25 H54 1.090824
C25 H53 1.090813
C25 H55 1.091131
C26 H56 1.088394
C26 H58 1.085541
C26 H57 1.089896

Solvation input

CPCM Dielectric -0.03287437Eh

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 -1514.91059392 Eh
Nuclear Repulsion 2744.71208266 Eh
Electronic Energy -4259.62267658 Eh
One Electron Energy -7529.14318094 Eh
Two Electron Energy 3269.52050436 Eh
Potential Energy -3024.01110257 Eh
Kinetic Energy 1509.10050865 Eh
Virial Ratio 2.00385003
Dispersion correction -0.032668143 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.63266 19.50757 -0.12509
y -7.40951 6.81648 -0.59303
z -26.03623 24.23223 -1.80401
μ [Debye] 4.83729

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91059392 Eh
Final Single Point Energy -1514.94326206
CPCM Dielectric -0.03287437 Eh
Nuclear Repulsion 2744.71208266 Eh
Dispersion correction -0.032668143 Eh

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