GENERAL INFO

Title: C_17_R_1_17_R_1_17_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486885
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20N2
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 C6 1.223528
N1 C2 1.679819
N1 H12 1.026344
C2 C5 1.508688
C2 C3 1.508458
C2 C4 1.505447
C3 H14 1.089998
C3 H13 1.092604
C3 H15 1.088972
C4 H17 1.090697
C4 H16 1.091686
C4 H18 1.091080
C5 H21 1.092734
C5 H19 1.089035
C5 H20 1.089878
C6 N7 1.223758
N7 H22 1.026313
N7 C8 1.676874
C8 C10 1.508969
C8 C9 1.505683
C8 C11 1.509154
C9 H24 1.091237
C9 H23 1.091516
C9 H25 1.090749
C10 H28 1.089945
C10 H26 1.088957
C10 H27 1.092566
C11 H29 1.089980
C11 H31 1.089163
C11 H30 1.092576

Total SCF energy

Value Units
Total Energy -462.41366180 Eh
Nuclear Repulsion 664.29363150 Eh
Electronic Energy -1126.70729330 Eh
One Electron Energy -1913.19640705 Eh
Two Electron Energy 786.48911375 Eh
Potential Energy -923.54801298 Eh
Kinetic Energy 461.13435118 Eh
Virial Ratio 2.00277427
MP2 Energy -463.42861435 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.21476 0.26765 0.05289
y -1.99833 2.43634 0.43801
z -4.05194 4.95434 0.90239
μ [Debye] 2.55316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -462.4136618 Eh
Dispersion correction -0.01734705 Eh
Final Single Point Energy -463.44596139 Eh
Nuclear Repulsion 664.2936315 Eh
MP2 Energy -463.42861435 Eh

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