GENERAL INFO

Title: C_15_R_1_15_R_1_15_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486861
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10N2
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
C1 H7 1.088480
C1 H8 1.085115
C1 N2 1.508895
C1 H9 1.088512
N2 C3 1.233900
N2 H10 1.032251
C3 N4 1.226249
N4 C5 1.509432
N4 C6 1.509431
C5 H13 1.086367
C5 H11 1.088836
C5 H12 1.088817
C6 H16 1.088758
C6 H14 1.086399
C6 H15 1.088733

Total SCF energy

Value Units
Total Energy -266.42324519 Eh
Nuclear Repulsion 241.00773442 Eh
Electronic Energy -507.43097960 Eh
One Electron Energy -816.48393704 Eh
Two Electron Energy 309.05295744 Eh
Potential Energy -532.10767974 Eh
Kinetic Energy 265.68443455 Eh
Virial Ratio 2.00278078
MP2 Energy -266.97497541 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.87044 1.32914 0.45870
y 0.42464 -0.53816 -0.11352
z -1.54531 1.90203 0.35672
μ [Debye] 1.50491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -266.42324519 Eh
Dispersion correction -0.00644873 Eh
Final Single Point Energy -266.98142413 Eh
Nuclear Repulsion 241.00773442 Eh
MP2 Energy -266.97497541 Eh

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