/YGG YGG-H_tc_038_OptFreq

Title:	/YGG YGG-H_tc_038_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303867
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_038_OptFreq
N	-0.954391	1.988931	-2.878271
H	-0.754218	1.980596	-3.867881
C	-1.814654	3.046371	-2.374705
C	-2.291568	3.996516	-3.459819
H	-2.715680	2.644308	-1.905570
H	-1.300599	3.662949	-1.633786
O	-3.004058	4.926383	-3.226912
C	-0.383449	1.033390	-2.143281
C	-0.685156	1.044470	-0.634603
O	0.347486	0.173996	-2.644929
N	0.000552	-0.056790	0.000153
H	-1.758249	0.959449	-0.462091
H	-0.349905	1.987355	-0.202799
H	-0.438782	-0.958237	-0.083830
C	1.355222	-0.032549	-0.060242
C	2.064254	-1.370906	-0.298811
O	2.016423	0.984301	-0.103967
H	1.368482	-2.209267	-0.332520
O	-1.829315	3.675568	-4.681773
H	-2.175621	4.323511	-5.310721
N	2.566923	-1.161616	-1.712506
H	2.963791	-2.006850	-2.116944
H	1.772567	-0.795110	-2.285435
H	3.277609	-0.427324	-1.691114
C	3.203577	-1.636611	0.673388
H	3.874758	-0.774170	0.669615
H	3.769307	-2.511818	0.341548
C	2.637839	-1.865044	2.055110
C	2.412508	-0.790440	2.916154
C	2.282732	-3.142285	2.475943
C	1.845240	-0.983703	4.162941
H	2.693354	0.212157	2.611330
C	1.714150	-3.351509	3.724165
H	2.464742	-3.996997	1.831412
C	1.492246	-2.268716	4.571479
H	1.678597	-0.154501	4.838772
H	1.453932	-4.355330	4.043041
O	0.942616	-2.399344	5.803371
H	0.771933	-3.324091	5.998322

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	1.453207
N1	C8	1.333883
N1	H2	1.009686
C3	C4	1.519110
C3	H5	1.092516
C3	H6	1.092420
C4	O19	1.345309
C4	O7	1.194379
C8	C9	1.538590
C8	O10	1.234696
C9	N11	1.444259
C9	H12	1.090192
C9	H13	1.089899
N11	C15	1.356232
N11	H14	1.006317
C15	C16	1.533245
C15	O17	1.213706
C16	C25	1.521127
C16	N21	1.514930
C16	H18	1.089993
O19	H20	0.967126
N21	H23	1.045742
N21	H24	1.022114
N21	H22	1.017593
C25	C28	1.510429
C25	H27	1.093689
C25	H26	1.092842
C28	C29	1.395330
C28	C30	1.390880
C29	C31	1.383337
C29	H32	1.084893
C30	C33	1.387486
C30	H34	1.085855
C31	C35	1.393832
C31	H36	1.082633
C33	C35	1.392704
C33	H37	1.084920
C35	O38	1.355254
O38	H39	0.960362

Total SCF energy

	Value	Units
Total Energy	-1047.13289579	Eh
Nuclear Repulsion	1647.29469017	Eh
Electronic Energy	-2694.42758595	Eh
One Electron Energy	-4679.31736577	Eh
Two Electron Energy	1984.88977982	Eh
Potential Energy	-2089.10985163	Eh
Kinetic Energy	1041.97695584	Eh
Virial Ratio	2.00494823
Dispersion correction	-0.081251626	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.18287	-4.42958	0.75328
y	-7.95954	5.78495	-2.17459
z	0.43721	-2.80945	-2.37224
μ [Debye]			8.40094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13289579	Eh
Final Single Point Energy	-1047.21866719
Nuclear Repulsion	1647.29469017	Eh
Zero point vibrational energy	0.32390549	Eh
Dispersion correction	-0.081251626	Eh


Total enthalpy	-1046.87182862	Eh
Final Gibbs free energy	-1046.93645459	Eh

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