GENERAL INFO

Title: Carbosulfan_CONF804_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386190
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 1.649038
S1 N6 1.727993
O2 C10 1.343531
O2 C7 1.465591
O3 C23 1.344848
O3 C14 1.378063
O4 C23 1.212100
N5 C18 1.458564
N5 C17 1.460931
N6 C26 1.457664
N6 C23 1.354432
C7 C12 1.518001
C7 C11 1.511448
C7 C8 1.545030
C8 H28 1.090569
C8 C9 1.497411
C8 H27 1.093673
C9 C10 1.386220
C9 C13 1.381376
C10 C14 1.382449
C11 H30 1.090002
C11 H29 1.090819
C11 H31 1.090528
C12 H33 1.090233
C12 H32 1.091870
C12 H34 1.090800
C13 H35 1.082451
C13 C15 1.393635
C14 C16 1.387056
C15 C16 1.389479
C15 H36 1.081390
C16 H37 1.083273
C17 C19 1.520325
C17 H38 1.096074
C17 H39 1.093380
C18 H41 1.094981
C18 C20 1.522722
C18 H40 1.091981
C19 H43 1.091969
C19 C21 1.522543
C19 H42 1.094431
C20 C22 1.523540
C20 H45 1.094278
C20 H44 1.092916
C21 C24 1.520898
C21 H46 1.094245
C21 H47 1.092239
C22 C25 1.520067
C22 H48 1.094107
C22 H49 1.094154
C24 H51 1.090684
C24 H50 1.091482
C24 H52 1.091730
C25 H53 1.090675
C25 H54 1.091461
C25 H55 1.091534
C26 H56 1.089515
C26 H57 1.085036
C26 H58 1.088802

Solvation input

CPCM Dielectric -0.03380664Eh

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 -1514.91225502 Eh
Nuclear Repulsion 2698.51111056 Eh
Electronic Energy -4213.42336558 Eh
One Electron Energy -7436.63115908 Eh
Two Electron Energy 3223.20779350 Eh
Potential Energy -3024.02565594 Eh
Kinetic Energy 1509.11340093 Eh
Virial Ratio 2.00384256
Dispersion correction -0.030382615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.72245 10.75307 0.03063
y 15.61843 -15.46601 0.15242
z -7.49282 6.86451 -0.62831
μ [Debye] 1.64520

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91225502 Eh
Final Single Point Energy -1514.94263763
CPCM Dielectric -0.03380664 Eh
Nuclear Repulsion 2698.51111056 Eh
Dispersion correction -0.030382615 Eh

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