/YGG YGG-H_tc_021_OptFreq

Title:	/YGG YGG-H_tc_021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303884
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_tc_021_OptFreq
N	-1.122226	1.586943	2.342984
H	-1.730272	2.043295	3.007621
C	0.284107	1.497118	2.674511
C	0.724691	0.069267	2.970209
H	0.933850	1.884135	1.889435
H	0.489602	2.087515	3.569801
O	1.887105	-0.270351	2.965672
C	-1.647618	1.630647	1.058346
C	-0.743672	1.269657	-0.122418
O	-2.792161	1.957579	0.873692
N	0.005968	0.030759	0.026810
H	-0.029096	2.076834	-0.288957
H	-1.400724	1.207549	-0.988034
H	-0.491826	-0.846887	-0.038667
C	1.345781	0.006377	-0.004145
C	2.058749	-1.361823	0.014366
O	2.054745	1.003081	-0.031990
H	2.358248	-1.557581	-1.017429
O	-0.239444	-0.802763	3.228636
H	-1.092349	-0.349444	3.121262
N	3.320084	-1.069465	0.777417
H	3.073371	-0.953647	1.775145
H	4.028604	-1.789194	0.659716
H	3.657493	-0.153878	0.454665
C	1.361711	-2.586478	0.607848
H	1.117589	-2.396475	1.653648
H	2.080609	-3.412852	0.592920
C	0.113146	-2.984605	-0.147340
C	0.146561	-3.276699	-1.509154
C	-1.112564	-3.064355	0.516296
C	-1.007001	-3.619491	-2.196836
H	1.084906	-3.251890	-2.054463
C	-2.274025	-3.404854	-0.157079
H	-1.155589	-2.864411	1.581765
C	-2.226090	-3.681095	-1.522208
H	-0.960012	-3.847458	-3.256329
H	-3.223525	-3.472562	0.358647
O	-3.388811	-4.004759	-2.130106
H	-3.245320	-4.201524	-3.059436

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	1.447671
N1	C8	1.388611
N1	H2	1.009812
C3	C4	1.523256
C3	H6	1.091944
C3	H5	1.090088
C4	O19	1.325435
C4	O7	1.211019
C8	C9	1.530240
C8	O10	1.204558
C9	N11	1.455712
C9	H12	1.090820
C9	H13	1.088515
N11	C15	1.340392
N11	H14	1.011113
C15	C16	1.542931
C15	O17	1.223448
C16	C25	1.529007
C16	N21	1.502893
C16	H18	1.092072
O19	H20	0.971841
N21	H22	1.034283
N21	H24	1.027771
N21	H23	1.016791
C25	C28	1.512524
C25	H27	1.095414
C25	H26	1.090594
C28	C30	1.396115
C28	C29	1.393188
C29	C31	1.386044
C29	H32	1.085573
C30	C33	1.385051
C30	H34	1.084921
C31	C35	1.394667
C31	H36	1.084759
C33	C35	1.393623
C33	H37	1.082639
C35	O38	1.351377
O38	H39	0.960708

Total SCF energy

	Value	Units
Total Energy	-1047.12942267	Eh
Nuclear Repulsion	1822.02031528	Eh
Electronic Energy	-2869.14973795	Eh
One Electron Energy	-5026.81237839	Eh
Two Electron Energy	2157.66264045	Eh
Potential Energy	-2089.12326103	Eh
Kinetic Energy	1041.99383837	Eh
Virial Ratio	2.00492861
Dispersion correction	-0.088522625	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.36555	-4.30418	3.06137
y	-2.53394	2.00382	-0.53012
z	-1.42596	1.27129	-0.15467
μ [Debye]			7.90696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12942267	Eh
Final Single Point Energy	-1047.22410544
Nuclear Repulsion	1822.02031528	Eh
Zero point vibrational energy	0.32520697	Eh
Dispersion correction	-0.088522625	Eh


Total enthalpy	-1046.8759538	Eh
Final Gibbs free energy	-1046.93838762	Eh

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