GENERAL INFO

Title: DBUH+_mecn_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305227
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C9H17N2
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 1

Bond distances

Atom1 Atom2 Distance
N1 C2 1.465404
N1 C11 1.463550
N1 C7 1.316076
C2 C3 1.524134
C2 H12 1.092663
C2 H13 1.087710
C3 C4 1.522748
C3 H14 1.093808
C3 H15 1.091934
C4 C5 1.521668
C4 H17 1.094681
C4 H16 1.091846
C5 C6 1.533829
C5 H19 1.093367
C5 H18 1.090889
C6 C7 1.495715
C6 H20 1.092796
C6 H21 1.089832
C7 N8 1.316322
N8 C9 1.451847
N8 H22 1.008312
C9 C10 1.513076
C9 H24 1.091928
C9 H23 1.088246
C10 C11 1.513938
C10 H26 1.091551
C10 H25 1.088863
C11 H28 1.092907
C11 H27 1.088723

Solvation input

CPCM Dielectric -0.07885145Eh

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 -461.20412369 Eh
Nuclear Repulsion 682.26919087 Eh
Electronic Energy -1143.47331456 Eh
One Electron Energy -1962.14005828 Eh
Two Electron Energy 818.66674371 Eh
Potential Energy -921.10945542 Eh
Kinetic Energy 459.90533172 Eh
Virial Ratio 2.00282404
MP2 Energy -462.20618227 Eh
Dispersion correction -0.017955503 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.47929 -3.47946 -1.00017
y -1.16298 1.72667 0.56369
z -1.26715 1.58449 0.31734
μ [Debye] 3.02759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -461.20412369 Eh
Final Single Point Energy -462.22413777
CPCM Dielectric -0.07885145 Eh
Nuclear Repulsion 682.26919087 Eh
MP2 Energy -462.20618227 Eh
Dispersion correction -0.017955503 Eh

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