GENERAL INFO

Title: tricyclazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399660
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H7N3S
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 C8 1.728696
S1 C6 1.760119
N2 C5 1.395245
N2 C11 1.360667
N2 C8 1.358837
N3 C8 1.295977
N3 N4 1.363871
N4 C11 1.300515
C5 C6 1.395955
C5 C7 1.390467
C6 C9 1.384155
C7 C10 1.391026
C7 C12 1.495148
C9 C13 1.385383
C9 H14 1.081509
C10 C13 1.391626
C10 H15 1.082537
C11 H16 1.076206
C12 H17 1.091777
C12 H18 1.091780
C12 H19 1.088173
C13 H20 1.081531

Solvation input

CPCM Dielectric -0.02790560Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -909.66150411 Eh
Nuclear Repulsion 852.52696671 Eh
Electronic Energy -1762.18847082 Eh
One Electron Energy -2933.31143121 Eh
Two Electron Energy 1171.12296040 Eh
Potential Energy -1816.52527583 Eh
Kinetic Energy 906.86377173 Eh
Virial Ratio 2.00308506
Dispersion correction -0.007485539 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.61801 8.03253 -3.58548
y -9.05752 8.31744 -0.74007
z 0.00110 -0.00118 -0.00008
μ [Debye] 9.30568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -909.66150411 Eh
Final Single Point Energy -909.66898964
CPCM Dielectric -0.0279056 Eh
Nuclear Repulsion 852.52696671 Eh
Dispersion correction -0.007485539 Eh

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