GENERAL INFO

Title: C_23_P_1_23_O_P_1_23_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486966
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8N2O
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 H12 1.005434
N1 H11 1.005325
N1 C2 1.377593
C2 O10 1.208717
C2 N3 1.375404
N3 C4 1.396433
N3 H13 1.006155
C4 C5 1.396463
C4 C9 1.394884
C5 C6 1.382912
C5 H14 1.084809
C6 C7 1.386295
C6 H15 1.082086
C7 C8 1.385684
C7 H16 1.081395
C8 H17 1.082239
C8 C9 1.386888
C9 H18 1.077169

Total SCF energy

Value Units
Total Energy -455.08927665 Eh
Nuclear Repulsion 490.57003644 Eh
Electronic Energy -945.65931309 Eh
One Electron Energy -1590.20865638 Eh
Two Electron Energy 644.54934330 Eh
Potential Energy -908.98940796 Eh
Kinetic Energy 453.90013132 Eh
Virial Ratio 2.00261984
MP2 Energy -456.00280008 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.62186 2.07680 0.45495
y 2.55802 -1.26129 1.29673
z -1.24071 0.48143 -0.75928
μ [Debye] 3.99070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -455.08927665 Eh
Dispersion correction -0.01189644 Eh
Final Single Point Energy -456.01469652 Eh
Nuclear Repulsion 490.57003644 Eh
MP2 Energy -456.00280008 Eh

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