/YGG YGG-H_cc_081_OptFreq

Title:	/YGG YGG-H_cc_081_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304078
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_cc_081_OptFreq
N	-1.918981	-1.556803	-2.213700
H	-1.908338	-2.097099	-3.073241
C	-2.853106	-0.448492	-2.201128
C	-3.527780	-0.399075	-3.562294
H	-3.630747	-0.569946	-1.443180
H	-2.354048	0.508759	-2.035398
O	-3.293507	-1.176079	-4.446373
C	-1.060347	-1.903756	-1.263529
C	-1.001897	-1.092373	0.029646
O	-0.281186	-2.858217	-1.408034
N	-0.012011	-0.031158	-0.031205
H	-0.816992	-1.788056	0.849730
H	-1.959595	-0.622505	0.242909
H	-0.362328	0.914102	0.007716
C	1.359365	-0.029550	-0.023082
C	2.243261	-1.279728	-0.110226
O	1.959601	1.021089	-0.009456
H	3.070818	-1.076907	0.568434
O	-4.396118	0.607606	-3.624508
H	-4.809317	0.607328	-4.499520
N	1.658183	-2.594874	0.303770
H	2.374866	-3.306431	0.125747
H	1.407829	-2.624055	1.288228
H	0.820156	-2.835281	-0.324710
C	2.794279	-1.430295	-1.541387
H	3.299999	-0.495194	-1.780232
H	1.962541	-1.549063	-2.238941
C	3.730267	-2.610147	-1.635373
C	3.293713	-3.831465	-2.153451
C	5.036485	-2.522970	-1.156027
C	4.130655	-4.935513	-2.192617
H	2.286277	-3.917161	-2.550299
C	5.885462	-3.617844	-1.191388
H	5.406364	-1.580764	-0.763645
C	5.433514	-4.830922	-1.710756
H	3.797718	-5.879171	-2.605900
H	6.903181	-3.528533	-0.826205
O	6.210369	-5.937205	-1.776253
H	7.095282	-5.748729	-1.453524

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	1.449517
N1	C8	1.326821
N1	H2	1.015305
C3	C4	1.520000
C3	H5	1.092686
C3	H6	1.092179
C4	O19	1.330897
C4	O7	1.200089
C8	C9	1.527763
C8	O10	1.240552
C9	N11	1.452499
C9	H12	1.091193
C9	H13	1.087861
N11	C15	1.371401
N11	H14	1.008838
C15	C16	1.533562
C15	O17	1.210087
C16	C25	1.540946
C16	N21	1.497771
C16	H18	1.089296
O19	H20	0.967667
N21	H24	1.074743
N21	H22	1.025495
N21	H23	1.016212
C25	C28	1.508959
C25	H27	1.092005
C25	H26	1.089593
C28	C29	1.396639
C28	C30	1.394123
C29	C31	1.385975
C29	H32	1.086167
C30	C33	1.385915
C30	H34	1.085599
C31	C35	1.393044
C31	H36	1.082654
C33	C35	1.394833
C33	H37	1.084936
C35	O38	1.353387
O38	H39	0.960598

Total SCF energy

	Value	Units
Total Energy	-1047.12687015	Eh
Nuclear Repulsion	1667.04634502	Eh
Electronic Energy	-2714.17321517	Eh
One Electron Energy	-4717.88257593	Eh
Two Electron Energy	2003.70936076	Eh
Potential Energy	-2089.08178985	Eh
Kinetic Energy	1041.95491970	Eh
Virial Ratio	2.00496370
Dispersion correction	-0.082331759	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.39646	-3.79657	-1.40012
y	-0.56304	0.80564	0.24259
z	6.52538	-4.38744	2.13794
μ [Debye]			6.52503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12687015	Eh
Final Single Point Energy	-1047.21358198
Nuclear Repulsion	1667.04634502	Eh
Zero point vibrational energy	0.32385869	Eh
Dispersion correction	-0.082331759	Eh


Total enthalpy	-1046.8674704	Eh
Final Gibbs free energy	-1046.9316559	Eh

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