GENERAL INFO

Title: DBU_mecn_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305230
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C9H16N2
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 0

Bond distances

Atom1 Atom2 Distance
N1 C2 1.457286
N1 C11 1.457169
N1 C7 1.364857
C2 C3 1.519198
C2 H13 1.098184
C2 H12 1.093627
C3 C4 1.523389
C3 H14 1.092870
C3 H15 1.091996
C4 C5 1.524114
C4 H16 1.093106
C4 H17 1.092875
C5 C6 1.525403
C5 H19 1.093596
C5 H18 1.091551
C6 C7 1.514315
C6 H21 1.095171
C6 H20 1.089087
C7 N8 1.285414
N8 C9 1.442742
C9 C10 1.518153
C9 H23 1.098671
C9 H22 1.092809
C10 C11 1.512453
C10 H24 1.093106
C10 H25 1.090912
C11 H26 1.096111
C11 H27 1.093971

Solvation input

CPCM Dielectric -0.01422981Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
N 1.8600
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -460.70661355 Eh
Nuclear Repulsion 665.41453487 Eh
Electronic Energy -1126.12114842 Eh
One Electron Energy -1943.19806575 Eh
Two Electron Energy 817.07691733 Eh
Potential Energy -920.17513617 Eh
Kinetic Energy 459.46852261 Eh
Virial Ratio 2.00269462
MP2 Energy -461.71812034 Eh
Dispersion correction -0.017515710 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.30636 2.64158 -0.66478
y -4.01959 2.16526 -1.85433
z 0.46921 -0.42656 0.04264
μ [Debye] 5.00824

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.70661355 Eh
Final Single Point Energy -461.73563605
CPCM Dielectric -0.01422981 Eh
Nuclear Repulsion 665.41453487 Eh
MP2 Energy -461.71812034 Eh
Dispersion correction -0.017515710 Eh

Report data Creative Commons License
This HTML file Creative Commons License