GENERAL INFO

Title: C_21_R_1_21_R_1_21_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486944
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H16N2
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 C4 1.233024
N1 H10 1.029021
N1 C2 1.534763
C2 H12 1.090505
C2 H11 1.088386
C2 C3 1.508947
C3 H13 1.091092
C3 H15 1.089469
C3 H14 1.088157
C4 N5 1.225011
N5 C8 1.528866
N5 C6 1.530308
C6 H16 1.090944
C6 H17 1.090937
C6 C7 1.504306
C7 H19 1.090685
C7 H18 1.090432
C7 H20 1.090515
C8 C9 1.504383
C8 H22 1.090940
C8 H21 1.090853
C9 H25 1.090531
C9 H24 1.090384
C9 H23 1.090625

Total SCF energy

Value Units
Total Energy -384.33694102 Eh
Nuclear Repulsion 472.64321337 Eh
Electronic Energy -856.98015439 Eh
One Electron Energy -1429.06069996 Eh
Two Electron Energy 572.08054556 Eh
Potential Energy -765.68929987 Eh
Kinetic Energy 381.35235885 Eh
Virial Ratio 2.00782631

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.68411 -1.70988 -0.02577
y 0.81493 -1.03360 -0.21868
z -1.33108 1.72511 0.39403
μ [Debye] 1.14732

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -384.33694102 Eh
Dispersion correction -0.01244657 Eh
Final Single Point Energy -384.31102936 Eh
Nuclear Repulsion 472.64321337 Eh

Report data Creative Commons License
This HTML file Creative Commons License