GENERAL INFO

Title: C_21_P_1_21_O_P_1_21_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486942
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H16N2O
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 H11 1.005150
N1 C2 1.446949
N1 C4 1.373650
C2 H12 1.088465
C2 C3 1.522367
C2 H13 1.092027
C3 H16 1.091530
C3 H14 1.090732
C3 H15 1.088484
C4 N5 1.370384
C4 O10 1.217535
N5 C6 1.446316
N5 C8 1.450506
C6 H17 1.091941
C6 H18 1.092878
C6 C7 1.524136
C7 H21 1.090375
C7 H19 1.090447
C7 H20 1.091241
C8 H22 1.093320
C8 C9 1.521331
C8 H23 1.088595
C9 H25 1.088465
C9 H26 1.091349
C9 H24 1.090577

Total SCF energy

Value Units
Total Energy -459.81919021 Eh
Nuclear Repulsion 584.20032445 Eh
Electronic Energy -1044.01951466 Eh
One Electron Energy -1782.66038228 Eh
Two Electron Energy 738.64086762 Eh
Potential Energy -918.42844956 Eh
Kinetic Energy 458.60925935 Eh
Virial Ratio 2.00263826
MP2 Energy -460.79405533 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.52797 1.91810 -0.60987
y 4.80535 -3.42268 1.38267
z -0.59959 0.89258 0.29298
μ [Debye] 3.91269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -459.81919021 Eh
Dispersion correction -0.01359865 Eh
Final Single Point Energy -460.80765398 Eh
Nuclear Repulsion 584.20032445 Eh
MP2 Energy -460.79405533 Eh

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