/YGG YGG-H_cc_109_OptFreq

Title:	/YGG YGG-H_cc_109_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304050
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_109_OptFreq
N	-1.784810	-1.078649	-2.410737
H	-2.613448	-0.986391	-2.979634
C	-0.668757	-1.818040	-2.957987
C	0.620059	-1.005142	-3.014487
H	-0.456386	-2.743578	-2.422452
H	-0.906200	-2.099750	-3.986318
O	1.707923	-1.521798	-2.882755
C	-2.049452	-0.918827	-1.060414
C	-0.919575	-1.206893	-0.066152
O	-3.114391	-0.503222	-0.678990
N	-0.000870	-0.077965	-0.063716
H	-0.385553	-2.121778	-0.308827
H	-1.380606	-1.334747	0.912803
H	-0.415121	0.838630	0.042043
C	1.340272	-0.064143	0.008305
C	2.136823	-1.377695	0.040981
O	1.989907	0.969762	0.050978
H	1.645101	-2.205147	-0.460991
O	0.502102	0.294823	-3.221578
H	-0.433009	0.546237	-3.206610
N	3.363279	-1.046033	-0.756257
H	3.122084	-1.106182	-1.759318
H	3.585831	-0.064872	-0.528646
H	4.147588	-1.657122	-0.541069
C	2.505880	-1.750090	1.481597
H	3.046562	-0.915158	1.934347
H	3.176020	-2.614464	1.458006
C	1.264764	-2.071352	2.277529
C	0.702570	-3.342842	2.234988
C	0.621379	-1.082571	3.021452
C	-0.479126	-3.626748	2.905434
H	1.196111	-4.136328	1.681463
C	-0.558210	-1.348138	3.694120
H	1.050972	-0.087553	3.080557
C	-1.115446	-2.625963	3.637403
H	-0.897110	-4.627347	2.873396
H	-1.055199	-0.585706	4.280565
O	-2.267689	-2.828499	4.316831
H	-2.544469	-3.745988	4.251150

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	1.446290
N1	C8	1.385262
N1	H2	1.009354
C3	C4	1.524809
C3	H6	1.092339
C3	H5	1.090193
C4	O19	1.321631
C4	O7	1.211501
C8	C9	1.532371
C8	O10	1.205117
C9	N11	1.455508
C9	H13	1.089610
C9	H12	1.086777
N11	C15	1.343146
N11	H14	1.011403
C15	C16	1.536548
C15	O17	1.221804
C16	C25	1.533054
C16	N21	1.499927
C16	H18	1.085561
O19	H20	0.968435
N21	H22	1.033404
N21	H23	1.031510
N21	H24	1.017289
C25	C28	1.509002
C25	H27	1.093977
C25	H26	1.092900
C28	C30	1.394652
C28	C29	1.390884
C29	C31	1.387986
C29	H32	1.086091
C30	C33	1.383632
C30	H34	1.085405
C31	C35	1.393647
C31	H36	1.084867
C33	C35	1.395194
C33	H37	1.082690
C35	O38	1.352888
O38	H39	0.960577

Total SCF energy

	Value	Units
Total Energy	-1047.12201929	Eh
Nuclear Repulsion	1814.95185549	Eh
Electronic Energy	-2862.07387478	Eh
One Electron Energy	-5012.48109838	Eh
Two Electron Energy	2150.40722360	Eh
Potential Energy	-2089.11055944	Eh
Kinetic Energy	1041.98854016	Eh
Virial Ratio	2.00492662
Dispersion correction	-0.088585224	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.16936	-4.20254	1.96682
y	-5.80470	4.30103	-1.50367
z	0.15948	-2.00051	-1.84103
μ [Debye]			7.84209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12201929	Eh
Final Single Point Energy	-1047.21633638
Nuclear Repulsion	1814.95185549	Eh
Zero point vibrational energy	0.32488975	Eh
Dispersion correction	-0.088585224	Eh


Total enthalpy	-1046.86840314	Eh
Final Gibbs free energy	-1046.9314795	Eh

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