GENERAL INFO

Title: Carbosulfan_CONF1830_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386304
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 1.727891
S1 N5 1.653454
O2 C7 1.465245
O2 C10 1.343761
O3 C14 1.377867
O3 C23 1.345566
O4 C23 1.212029
N5 C17 1.462746
N5 C18 1.460119
N6 C26 1.458425
N6 C23 1.354371
C7 C8 1.545110
C7 C12 1.511786
C7 C11 1.518728
C8 H27 1.090438
C8 H28 1.093623
C8 C9 1.498324
C9 C13 1.381855
C9 C10 1.385514
C10 C14 1.381295
C11 H29 1.090748
C11 H30 1.090222
C11 H31 1.091984
C12 H32 1.090071
C12 H33 1.090871
C12 H34 1.090518
C13 C15 1.394145
C13 H35 1.082452
C14 C16 1.386174
C15 H36 1.081379
C15 C16 1.389668
C16 H37 1.082925
C17 C19 1.520000
C17 H39 1.096386
C17 H38 1.092139
C18 H41 1.091897
C18 H40 1.094681
C18 C20 1.523059
C19 C21 1.525675
C19 H43 1.091609
C19 H42 1.094156
C20 H45 1.092391
C20 H44 1.094103
C20 C22 1.522994
C21 H47 1.092546
C21 H46 1.094395
C21 C24 1.522217
C22 C25 1.520737
C22 H48 1.094049
C22 H49 1.094154
C24 H50 1.090676
C24 H51 1.092038
C24 H52 1.090878
C25 H54 1.091577
C25 H53 1.090691
C25 H55 1.091497
C26 H58 1.090109
C26 H56 1.089009
C26 H57 1.085251

Solvation input

CPCM Dielectric -0.03403216Eh

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 -1514.91193885 Eh
Nuclear Repulsion 2714.54640135 Eh
Electronic Energy -4229.45834019 Eh
One Electron Energy -7468.58113747 Eh
Two Electron Energy 3239.12279728 Eh
Potential Energy -3024.02422445 Eh
Kinetic Energy 1509.11228561 Eh
Virial Ratio 2.00384309
Dispersion correction -0.030934121 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.87184 10.56457 -0.30726
y 18.77739 -18.63158 0.14581
z 1.22525 -0.75778 0.46747
μ [Debye] 1.46941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91193885 Eh
Final Single Point Energy -1514.94287297
CPCM Dielectric -0.03403216 Eh
Nuclear Repulsion 2714.54640135 Eh
Dispersion correction -0.030934121 Eh

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