GENERAL INFO

Title: C_21_P_1_21_O_P_1_21_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486941
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H16N2O
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 H11 1.005150
N1 C2 1.446948
N1 C4 1.373651
C2 H12 1.088465
C2 C3 1.522367
C2 H13 1.092027
C3 H16 1.091530
C3 H14 1.090732
C3 H15 1.088483
C4 N5 1.370383
C4 O10 1.217534
N5 C6 1.446316
N5 C8 1.450507
C6 H17 1.091941
C6 H18 1.092878
C6 C7 1.524136
C7 H21 1.090375
C7 H19 1.090447
C7 H20 1.091242
C8 H22 1.093320
C8 C9 1.521330
C8 H23 1.088595
C9 H25 1.088463
C9 H26 1.091350
C9 H24 1.090577

Total SCF energy

Value Units
Total Energy -460.17830266 Eh
Nuclear Repulsion 584.18306317 Eh
Electronic Energy -1044.36136583 Eh
One Electron Energy -1782.78508173 Eh
Two Electron Energy 738.42371591 Eh
Potential Energy -916.81831047 Eh
Kinetic Energy 456.64000781 Eh
Virial Ratio 2.00774854

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.52797 1.95378 -0.57419
y 4.80535 -3.46883 1.33652
z -0.59959 0.86986 0.27027
μ [Debye] 3.76069

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.17830266 Eh
Dispersion correction -0.0139043 Eh
Final Single Point Energy -460.14333409 Eh
Nuclear Repulsion 584.18306317 Eh

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