GENERAL INFO

Title: /AAA AAA-H_tc_000_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304242
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H18N3O4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C3 1.503336
N1 H2 1.034339
N1 H22 1.027345
N1 H21 1.017701
C3 C6 1.537489
C3 C5 1.519790
C3 H4 1.089599
C5 H9 1.091646
C5 H7 1.091474
C5 H8 1.090068
C6 N11 1.335342
C6 O10 1.220187
N11 C13 1.468778
N11 H12 1.005621
C13 C16 1.544458
C13 C15 1.520547
C13 H14 1.093933
C15 H17 1.090908
C15 H18 1.088907
C15 H19 1.088245
C16 N23 1.385885
C16 O20 1.203543
N23 C25 1.458299
N23 H24 1.012428
C25 C28 1.525665
C25 C27 1.523572
C25 H26 1.088986
C27 H31 1.090908
C27 H30 1.090317
C27 H29 1.090016
C28 O33 1.382780
C28 O32 1.191240
O33 H34 0.968993

Total SCF energy

Value Units
Total Energy -819.32951159 Eh
Nuclear Repulsion 1252.22652489 Eh
Electronic Energy -2071.55603648 Eh
One Electron Energy -3585.43590080 Eh
Two Electron Energy 1513.87986432 Eh
Potential Energy -1634.55335072 Eh
Kinetic Energy 815.22383913 Eh
Virial Ratio 2.00503625
Dispersion correction -0.063809192 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.24472 -6.04989 3.19483
y 1.14734 -3.97382 -2.82648
z 6.93963 -5.36217 1.57746
μ [Debye] 11.56010

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.32951159 Eh
Final Single Point Energy -819.39759525
Nuclear Repulsion 1252.22652489 Eh
Zero point vibrational energy 0.2933626 Eh
Dispersion correction -0.063809192 Eh
Total enthalpy -819.08404122 Eh
Final Gibbs free energy -819.14218421 Eh

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