GENERAL INFO

Title: Carbosulfan_CONF1339_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386339
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 1.731135
S1 N5 1.642606
O2 C10 1.341024
O2 C7 1.463841
O3 C23 1.348887
O3 C14 1.381486
O4 C23 1.212563
N5 C18 1.460161
N5 C17 1.462630
N6 C23 1.353607
N6 C26 1.457251
C7 C12 1.512224
C7 C11 1.517964
C7 C8 1.546589
C8 H27 1.090784
C8 C9 1.498206
C8 H28 1.093421
C9 C10 1.386588
C9 C13 1.381507
C10 C14 1.383087
C11 H31 1.091807
C11 H30 1.090364
C11 H29 1.091320
C12 H32 1.090199
C12 H33 1.091525
C12 H34 1.090633
C13 H35 1.082528
C13 C15 1.393521
C14 C16 1.387265
C15 H36 1.081508
C15 C16 1.389233
C16 H37 1.082699
C17 H38 1.095294
C17 H39 1.090114
C17 C19 1.524762
C18 H41 1.096742
C18 C20 1.518444
C18 H40 1.093792
C19 H42 1.094849
C19 H43 1.094133
C19 C21 1.520760
C20 H45 1.092898
C20 H44 1.093984
C20 C22 1.524688
C21 H46 1.090228
C21 C24 1.520490
C21 H47 1.092840
C22 H49 1.093939
C22 C25 1.520465
C22 H48 1.094133
C24 H52 1.091101
C24 H50 1.091912
C24 H51 1.091900
C25 H54 1.091581
C25 H53 1.091593
C25 H55 1.090705
C26 H56 1.086097
C26 H57 1.090367
C26 H58 1.089758

Solvation input

CPCM Dielectric -0.03359315Eh

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 -1514.90964201 Eh
Nuclear Repulsion 2744.17026331 Eh
Electronic Energy -4259.07990532 Eh
One Electron Energy -7527.96297253 Eh
Two Electron Energy 3268.88306720 Eh
Potential Energy -3024.00435614 Eh
Kinetic Energy 1509.09471413 Eh
Virial Ratio 2.00385326
Dispersion correction -0.033036465 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.08097 28.64914 -1.43183
y -0.96099 0.11020 -0.85079
z -19.11796 19.16726 0.04930
μ [Debye] 4.23530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90964201 Eh
Final Single Point Energy -1514.94267847
CPCM Dielectric -0.03359315 Eh
Nuclear Repulsion 2744.17026331 Eh
Dispersion correction -0.033036465 Eh

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