GENERAL INFO

Title: C_21_R_1_21_R_1_21_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486945
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H16N2
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.029020
N1 C2 1.534763
C2 H12 1.090503
C2 H11 1.088386
C2 C3 1.508947
C3 H13 1.091091
C3 H15 1.089469
C3 H14 1.088157
C4 N5 1.225012
N5 C8 1.528867
N5 C6 1.530308
C6 H16 1.090944
C6 H17 1.090936
C6 C7 1.504307
C7 H19 1.090684
C7 H18 1.090432
C7 H20 1.090516
C8 C9 1.504383
C8 H22 1.090940
C8 H21 1.090852
C9 H25 1.090532
C9 H24 1.090384
C9 H23 1.090625

Total SCF energy

Value Units
Total Energy -384.02227659 Eh
Nuclear Repulsion 472.60168659 Eh
Electronic Energy -856.62396318 Eh
One Electron Energy -1429.25269920 Eh
Two Electron Energy 572.62873602 Eh
Potential Energy -766.98156009 Eh
Kinetic Energy 382.95928350 Eh
Virial Ratio 2.00277573
MP2 Energy -384.84969197 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.68411 -1.70128 -0.01717
y 0.81493 -1.02810 -0.21318
z -1.33108 1.71054 0.37946
μ [Debye] 1.10716

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -384.02227659 Eh
Dispersion correction -0.01215719 Eh
Final Single Point Energy -384.86184917 Eh
Nuclear Repulsion 472.60168659 Eh
MP2 Energy -384.84969197 Eh

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