GENERAL INFO

Title: Carbosulfan_CONF1108_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386354
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 1.652019
S1 N6 1.730341
O2 C7 1.464335
O2 C10 1.342809
O3 C14 1.378659
O3 C23 1.348463
O4 C23 1.211487
N5 C18 1.461181
N5 C17 1.463212
N6 C23 1.352917
N6 C26 1.459247
C7 C12 1.518863
C7 C11 1.511960
C7 C8 1.545263
C8 H28 1.090572
C8 H27 1.093815
C8 C9 1.498993
C9 C13 1.382398
C9 C10 1.385005
C10 C14 1.383511
C11 H29 1.090715
C11 H31 1.090072
C11 H30 1.091488
C12 H33 1.091805
C12 H34 1.090271
C12 H32 1.090833
C13 C15 1.393509
C13 H35 1.082404
C14 C16 1.386000
C15 C16 1.390322
C15 H36 1.081455
C16 H37 1.082515
C17 H38 1.094899
C17 C19 1.520875
C17 H39 1.090112
C18 H41 1.090652
C18 H40 1.094082
C18 C20 1.525363
C19 C21 1.523807
C19 H43 1.094010
C19 H42 1.094035
C20 C22 1.525171
C20 H44 1.093643
C20 H45 1.093810
C21 C24 1.520846
C21 H47 1.094179
C21 H46 1.094068
C22 C25 1.522349
C22 H49 1.093007
C22 H48 1.094467
C24 H51 1.091743
C24 H52 1.091785
C24 H50 1.090652
C25 H55 1.092233
C25 H54 1.090834
C25 H53 1.090827
C26 H57 1.090230
C26 H56 1.085561
C26 H58 1.090871

Solvation input

CPCM Dielectric -0.03240188Eh

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 -1514.91087568 Eh
Nuclear Repulsion 2815.54872130 Eh
Electronic Energy -4330.45959698 Eh
One Electron Energy -7670.23130743 Eh
Two Electron Energy 3339.77171045 Eh
Potential Energy -3024.00213638 Eh
Kinetic Energy 1509.09126070 Eh
Virial Ratio 2.00385637
Dispersion correction -0.034450891 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.84304 24.11575 -0.72729
y -21.97353 20.09990 -1.87362
z -12.42706 11.26162 -1.16543
μ [Debye] 5.90532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91087568 Eh
Final Single Point Energy -1514.94532657
CPCM Dielectric -0.03240188 Eh
Nuclear Repulsion 2815.5487213 Eh
Dispersion correction -0.034450891 Eh

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