/AAA AAA-H_tc_053_OptFreq

Title:	/AAA AAA-H_tc_053_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304194
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]

34
/AAA AAA-H_tc_053_OptFreq
N	-2.890057	-1.130544	-0.721706
H	-3.651626	-1.413549	-1.334398
C	-2.750294	0.362733	-0.615034
H	-2.456249	0.721895	-1.601098
C	-4.052352	0.984310	-0.141528
C	-1.610929	0.508559	0.412876
H	-4.319779	0.607434	0.847546
H	-3.932789	2.065415	-0.070826
H	-4.866572	0.782865	-0.840361
O	-1.594683	-0.286562	1.341412
N	-0.742629	1.487367	0.148929
H	-0.907656	2.029069	-0.686748
C	0.636004	1.653621	0.647582
H	0.752555	2.718955	0.847404
C	0.961021	0.910922	1.929540
C	1.489735	1.477182	-0.631533
H	0.288974	1.246653	2.718343
H	0.867495	-0.166990	1.866382
H	1.978942	1.171332	2.220728
O	1.501230	2.435265	-1.383844
H	-1.984848	-1.526925	-1.028880
H	-3.041407	-1.475283	0.231820
N	2.131954	0.333483	-1.008416
H	2.562839	0.471787	-1.909704
C	2.226476	-1.017508	-0.482000
H	2.580344	-1.609143	-1.334260
C	3.252974	-1.210593	0.632692
C	0.853245	-1.639435	-0.236187
H	2.959055	-0.729789	1.560747
H	3.403530	-2.271206	0.829619
H	4.199634	-0.782169	0.304321
O	-0.111581	-1.451992	-0.951428
O	0.841806	-2.465552	0.800507
H	-0.041005	-2.842681	0.905804

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.503592
N1	H21	1.034832
N1	H22	1.025165
N1	H2	1.017581
C3	C6	1.541433
C3	C5	1.518526
C3	H4	1.089854
C5	H9	1.091743
C5	H7	1.091705
C5	H8	1.089992
C6	N11	1.334795
C6	O10	1.222563
N11	C13	1.475440
N11	H12	1.009471
C13	C16	1.547941
C13	C15	1.516791
C13	H14	1.090160
C15	H19	1.090306
C15	H17	1.089299
C15	H18	1.083804
C16	N23	1.364747
C16	O20	1.218206
N23	C25	1.453005
N23	H24	1.008519
C25	C27	1.527586
C25	C28	1.527410
C25	H26	1.096176
C27	H31	1.089743
C27	H30	1.089196
C27	H29	1.085747
C28	O33	1.325645
C28	O32	1.215563
O33	H34	0.965748

Total SCF energy

	Value	Units
Total Energy	-819.32429203	Eh
Nuclear Repulsion	1289.32834847	Eh
Electronic Energy	-2108.65264050	Eh
One Electron Energy	-3659.56414875	Eh
Two Electron Energy	1550.91150825	Eh
Potential Energy	-1634.55891698	Eh
Kinetic Energy	815.23462494	Eh
Virial Ratio	2.00501655
Dispersion correction	-0.065481234	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.93896	1.96324	-2.97573
y	-1.30882	-0.53821	-1.84703
z	3.55050	-4.25137	-0.70087
μ [Debye]			9.07877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32429203	Eh
Final Single Point Energy	-819.39753025
Nuclear Repulsion	1289.32834847	Eh
Zero point vibrational energy	0.29490239	Eh
Dispersion correction	-0.065481234	Eh


Total enthalpy	-819.08095626	Eh
Final Gibbs free energy	-819.13753821	Eh

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