GENERAL INFO

Title: opt_freq_anion_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427758
Program: Orca 6.0.0 - RELEASE
Author: Renningholtz, Tim
Formula: C5H9O2
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97m-d4rev )
Calculation type: Single point
Method: DFT ( wb97m-d4rev )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 H9 1.089462
C1 H10 1.096681
C1 C2 1.524878
C1 H8 1.089482
C2 C5 1.576526
C2 C4 1.529913
C2 C3 1.529916
C3 H11 1.096225
C3 H12 1.088939
C3 H13 1.092460
C4 H15 1.096227
C4 H14 1.092465
C4 H16 1.088924
C5 O7 1.249184
C5 O6 1.251632

Total SCF energy

Value Units
Total Energy -346.67946499183699 Eh
Nuclear Repulsion 317.74246099519314 Eh
Electronic Energy -664.42192839263589 Eh
One Electron Energy -1111.24527262469655 Eh
Two Electron Energy 446.82334423206072 Eh
Potential Energy -692.17640942851267 Eh
Kinetic Energy 345.49694443667568 Eh
Virial Ratio 2.00342266574047

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -10.341187880 8.034974842 -2.306213038
y 1.805328510 -1.404351658 0.400976852
z 0.795214839 -0.608814879 0.186399960
μ [Debye] 5.968705658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.67946499 Eh
Dispersion correction -0.01814785 Eh
Final Single Point Energy -346.69761278 Eh
Nuclear Repulsion 317.742461 Eh
Zero point vibrational energy 0.13288663 Eh
Total enthalpy -346.55568939 Eh
Final Gibbs free energy -346.59635384 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 H9 1.089462
C1 H10 1.096681
C1 C2 1.524878
C1 H8 1.089482
C2 C5 1.576526
C2 C4 1.529913
C2 C3 1.529916
C3 H11 1.096225
C3 H12 1.088939
C3 H13 1.092460
C4 H15 1.096227
C4 H14 1.092465
C4 H16 1.088924
C5 O7 1.249184
C5 O6 1.251632

Total SCF energy

Value Units
Total Energy -346.70018295509556 Eh
Nuclear Repulsion 317.74313226894657 Eh
Electronic Energy -664.44331636459037 Eh
One Electron Energy -1111.28763853639248 Eh
Two Electron Energy 446.84432217180205 Eh
Potential Energy -692.14322109494833 Eh
Kinetic Energy 345.44303813985277 Eh
Virial Ratio 2.00363922463748

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -10.341187880 8.039009221 -2.302178659
y 1.805328510 -1.405207199 0.400121312
z 0.795214839 -0.608312285 0.186902554
μ [Debye] 5.958364990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.70018296 Eh
Dispersion correction -0.01814785 Eh
Final Single Point Energy -346.7183308 Eh
Nuclear Repulsion 317.74313227 Eh

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