GENERAL INFO

Title: Carbosulfan_CONF558_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386221
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 1.648553
S1 N6 1.732113
O2 C10 1.345313
O2 C7 1.466964
O3 C14 1.377146
O3 C23 1.345676
O4 C23 1.211447
N5 C18 1.460769
N5 C17 1.459418
N6 C26 1.457826
N6 C23 1.356652
C7 C11 1.519592
C7 C12 1.510898
C7 C8 1.541937
C8 C9 1.498062
C8 H28 1.094091
C8 H27 1.090324
C9 C13 1.380866
C9 C10 1.387951
C10 C14 1.384127
C11 H29 1.091617
C11 H30 1.090622
C11 H31 1.090276
C12 H33 1.090744
C12 H32 1.090198
C12 H34 1.090062
C13 H35 1.082420
C13 C15 1.393392
C14 C16 1.388092
C15 C16 1.388330
C15 H36 1.081368
C16 H37 1.082670
C17 H39 1.090770
C17 H38 1.095093
C17 C19 1.523738
C18 H41 1.096546
C18 C20 1.518734
C18 H40 1.093657
C19 H43 1.092139
C19 H42 1.094225
C19 C21 1.524225
C20 H45 1.093074
C20 H44 1.093749
C20 C22 1.524234
C21 H47 1.094397
C21 H46 1.094555
C21 C24 1.519626
C22 C25 1.520820
C22 H48 1.093990
C22 H49 1.093786
C24 H50 1.091549
C24 H52 1.090580
C24 H51 1.090710
C25 H53 1.091521
C25 H55 1.090585
C25 H54 1.091615
C26 H56 1.086166
C26 H57 1.088488
C26 H58 1.090938

Solvation input

CPCM Dielectric -0.03208927Eh

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 -1514.91081076 Eh
Nuclear Repulsion 2751.50042416 Eh
Electronic Energy -4266.41123492 Eh
One Electron Energy -7542.58059101 Eh
Two Electron Energy 3276.16935609 Eh
Potential Energy -3024.00989650 Eh
Kinetic Energy 1509.09908573 Eh
Virial Ratio 2.00385112
Dispersion correction -0.032457107 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.46738 19.29180 -1.17557
y -2.03589 0.91027 -1.12561
z -23.86889 23.15018 -0.71871
μ [Debye] 4.52235

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91081076 Eh
Final Single Point Energy -1514.94326787
CPCM Dielectric -0.03208927 Eh
Nuclear Repulsion 2751.50042416 Eh
Dispersion correction -0.032457107 Eh

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