GENERAL INFO

Title: Carbosulfan_CONF432_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386246
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 1.646485
S1 N6 1.734761
O2 C10 1.345713
O2 C7 1.467124
O3 C14 1.376638
O3 C23 1.346585
O4 C23 1.211717
N5 C18 1.460342
N5 C17 1.458842
N6 C26 1.457466
N6 C23 1.355277
C7 C11 1.519614
C7 C12 1.510623
C7 C8 1.541719
C8 H27 1.090323
C8 H28 1.094157
C8 C9 1.498537
C9 C13 1.380913
C9 C10 1.387610
C10 C14 1.384447
C11 H29 1.091735
C11 H30 1.090690
C11 H31 1.090249
C12 H33 1.090793
C12 H32 1.090114
C12 H34 1.089932
C13 H35 1.082404
C13 C15 1.393483
C14 C16 1.387997
C15 H36 1.081374
C15 C16 1.388536
C16 H37 1.082602
C17 H39 1.090594
C17 H38 1.095245
C17 C19 1.523284
C18 H41 1.096278
C18 C20 1.518425
C18 H40 1.093669
C19 H43 1.092111
C19 H42 1.094107
C19 C21 1.524472
C20 H44 1.093805
C20 H45 1.093019
C20 C22 1.524806
C21 H46 1.094547
C21 H47 1.094353
C21 C24 1.519470
C22 C25 1.520612
C22 H48 1.093923
C22 H49 1.093897
C24 H50 1.090749
C24 H52 1.091566
C24 H51 1.090615
C25 H53 1.091444
C25 H55 1.090636
C25 H54 1.091605
C26 H58 1.090796
C26 H57 1.087421
C26 H56 1.086606

Solvation input

CPCM Dielectric -0.03206971Eh

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 -1514.91045611 Eh
Nuclear Repulsion 2756.99686169 Eh
Electronic Energy -4271.90731781 Eh
One Electron Energy -7553.55751818 Eh
Two Electron Energy 3281.65020038 Eh
Potential Energy -3024.00686153 Eh
Kinetic Energy 1509.09640542 Eh
Virial Ratio 2.00385267
Dispersion correction -0.032649114 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.30139 17.15631 -1.14508
y -1.84940 0.69505 -1.15435
z -25.75778 24.79036 -0.96742
μ [Debye] 4.80907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91045611 Eh
Final Single Point Energy -1514.94310523
CPCM Dielectric -0.03206971 Eh
Nuclear Repulsion 2756.99686169 Eh
Dispersion correction -0.032649114 Eh

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