GENERAL INFO

Title: C_16_P_1_16_O_P_1_16_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486869
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12N2O
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
C1 H11 1.090983
C1 H9 1.086241
C1 H10 1.094911
C1 N2 1.444021
N2 C3 1.446341
N2 C4 1.380207
C3 H14 1.086043
C3 H12 1.095425
C3 H13 1.092712
C4 N5 1.380296
C4 O8 1.214023
N5 C6 1.443837
N5 C7 1.446340
C6 H16 1.090887
C6 H15 1.095059
C6 H17 1.086107
C7 H20 1.095365
C7 H18 1.092935
C7 H19 1.086089

Total SCF energy

Value Units
Total Energy -381.69593970 Eh
Nuclear Repulsion 417.35077968 Eh
Electronic Energy -799.04671938 Eh
One Electron Energy -1345.32414995 Eh
Two Electron Energy 546.27743058 Eh
Potential Energy -760.52834886 Eh
Kinetic Energy 378.83240916 Eh
Virial Ratio 2.00755883

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.16953 0.90365 -0.26588
y 5.23957 -4.04605 1.19352
z 2.22313 -1.71403 0.50911
μ [Debye] 3.36668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -381.6959397 Eh
Dispersion correction -0.01017993 Eh
Final Single Point Energy -381.66587952 Eh
Nuclear Repulsion 417.35077968 Eh

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