GENERAL INFO

Title: Carbosulfan_CONF458_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386240
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 1.727067
S1 N5 1.655150
O2 C7 1.464537
O2 C10 1.342273
O3 C14 1.378424
O3 C23 1.346621
O4 C23 1.211610
N5 C18 1.462877
N5 C17 1.463347
N6 C26 1.458581
N6 C23 1.355386
C7 C8 1.545613
C7 C11 1.511745
C7 C12 1.518176
C8 H27 1.093668
C8 C9 1.498960
C8 H28 1.090490
C9 C13 1.382210
C9 C10 1.385202
C10 C14 1.382884
C11 H29 1.090038
C11 H30 1.090565
C11 H31 1.090991
C12 H34 1.091791
C12 H33 1.090745
C12 H32 1.090322
C13 H35 1.082434
C13 C15 1.393662
C14 C16 1.386133
C15 C16 1.390046
C15 H36 1.081414
C16 H37 1.082587
C17 H39 1.097654
C17 C19 1.522553
C17 H38 1.090720
C18 C20 1.518589
C18 H41 1.095558
C18 H40 1.091883
C19 H43 1.094180
C19 H42 1.093873
C19 C21 1.523224
C20 C22 1.522787
C20 H44 1.092604
C20 H45 1.094286
C21 H46 1.094077
C21 H47 1.093852
C21 C24 1.520768
C22 C25 1.521148
C22 H48 1.094527
C22 H49 1.092333
C24 H52 1.091619
C24 H51 1.090603
C24 H50 1.091501
C25 H54 1.091638
C25 H55 1.091760
C25 H53 1.090756
C26 H58 1.088887
C26 H56 1.090175
C26 H57 1.085602

Solvation input

CPCM Dielectric -0.03196560Eh

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 -1514.91230960 Eh
Nuclear Repulsion 2735.46285992 Eh
Electronic Energy -4250.37516952 Eh
One Electron Energy -7510.36769780 Eh
Two Electron Energy 3259.99252828 Eh
Potential Energy -3024.01547614 Eh
Kinetic Energy 1509.10316653 Eh
Virial Ratio 2.00384940
Dispersion correction -0.030930375 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.40476 23.08058 -0.32418
y -7.64264 6.29361 -1.34904
z -27.52591 25.99074 -1.53517
μ [Debye] 5.25958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9123096 Eh
Final Single Point Energy -1514.94323998
CPCM Dielectric -0.0319656 Eh
Nuclear Repulsion 2735.46285992 Eh
Dispersion correction -0.030930375 Eh

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