/AAA AAA-H_ct_021_OptFreq

Title:	/AAA AAA-H_ct_021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304259
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_ct_021_OptFreq
N	2.108227	-1.115582	1.622130
H	2.208901	-2.008675	2.103280
C	2.878112	-1.161490	0.330879
H	3.933177	-1.239453	0.592842
C	2.437676	-2.397303	-0.447071
C	2.797405	0.077960	-0.577237
H	1.375263	-2.347752	-0.691147
H	3.011202	-2.450323	-1.369607
H	2.629609	-3.304402	0.130129
O	3.588021	0.077932	-1.492146
N	1.921520	1.121707	-0.432830
H	2.063057	1.789116	-1.178740
C	0.827373	1.441540	0.478145
H	1.125000	1.267390	1.514183
C	0.503883	2.924884	0.346087
C	-0.355338	0.495338	0.224253
H	1.368608	3.514448	0.649213
H	0.269606	3.195613	-0.687316
H	-0.336186	3.198437	0.984778
O	-0.293754	-0.660982	0.696598
H	2.444917	-0.390396	2.251544
H	1.072780	-0.964257	1.394744
N	-1.374564	0.922197	-0.498582
H	-1.366252	1.888556	-0.779031
C	-2.545266	0.133169	-0.940068
H	-3.104669	0.800677	-1.591962
C	-2.158933	-1.121055	-1.719785
C	-3.510029	-0.172442	0.221610
H	-1.646285	-1.853075	-1.098472
H	-3.066666	-1.579951	-2.112235
H	-1.516542	-0.857156	-2.561041
O	-4.648595	0.184651	0.189588
O	-3.010472	-0.878100	1.246388
H	-2.075086	-1.084434	1.102150

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	1.504048
N1	H22	1.070866
N1	H2	1.019439
N1	H21	1.017554
C3	C6	1.538644
C3	C5	1.525262
C3	H4	1.089892
C5	H9	1.092166
C5	H7	1.091215
C5	H8	1.087573
C6	N11	1.370196
C6	O10	1.209187
N11	C13	1.459221
N11	H12	1.010866
C13	C16	1.535762
C13	C15	1.523940
C13	H14	1.091918
C15	H18	1.093664
C15	H19	1.090171
C15	H17	1.089596
C16	N23	1.320424
C16	O20	1.250591
N23	C25	1.479195
N23	H24	1.006266
C25	C28	1.540669
C25	C27	1.526529
C25	H26	1.087872
C27	H31	1.090881
C27	H30	1.090221
C27	H29	1.088435
C28	O33	1.340776
C28	O32	1.193681
O33	H34	0.968672

Total SCF energy

	Value	Units
Total Energy	-819.32546235	Eh
Nuclear Repulsion	1224.97933150	Eh
Electronic Energy	-2044.30479385	Eh
One Electron Energy	-3529.95261737	Eh
Two Electron Energy	1485.64782352	Eh
Potential Energy	-1634.52899378	Eh
Kinetic Energy	815.20353143	Eh
Virial Ratio	2.00505632
Dispersion correction	-0.063376779	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.82055	-5.53723	3.28332
y	-1.76249	1.86875	0.10626
z	-0.77854	2.10459	1.32606
μ [Debye]			9.00454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32546235	Eh
Final Single Point Energy	-819.39241686
Nuclear Repulsion	1224.9793315	Eh
Zero point vibrational energy	0.29406167	Eh
Dispersion correction	-0.063376779	Eh


Total enthalpy	-819.07933159	Eh
Final Gibbs free energy	-819.13698013	Eh

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