GENERAL INFO

Title: Se_29_R_1_29_R_1_29_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488024
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2Se
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 Se6 1.887331
N1 C5 1.476337
N1 C2 1.303739
C2 C3 1.437508
C2 H12 1.084944
C3 C4 1.345144
C3 H13 1.080201
C4 H14 1.082504
C4 C5 1.490513
C5 H15 1.099432
C5 C11 1.577493
Se6 N7 1.863478
N7 C11 1.467118
N7 C8 1.303822
C8 C9 1.436222
C8 H16 1.084723
C9 C10 1.346031
C9 H17 1.080162
C10 H18 1.082192
C10 C11 1.488546
C11 H19 1.100019

Total SCF energy

Value Units
Total Energy -2817.90692990 Eh
Nuclear Repulsion 913.53388059 Eh
Electronic Energy -3731.44081048 Eh
One Electron Energy -5686.56732873 Eh
Two Electron Energy 1955.12651824 Eh
Potential Energy -5631.06025027 Eh
Kinetic Energy 2813.15332037 Eh
Virial Ratio 2.00168978

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.43167 2.38510 0.95343
y -0.69132 9.42029 8.72897
z 25.68662 -23.77843 1.90819
μ [Debye] 22.84017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2817.9069299 Eh
Dispersion correction -0.01323066 Eh
Final Single Point Energy -2817.96363358 Eh
Nuclear Repulsion 913.53388059 Eh

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