/YGG YGG-H_tt_028_OptFreq

Title:	/YGG YGG-H_tt_028_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303570
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_tt_028_OptFreq
N	-1.431766	2.008791	-2.741062
H	-1.957194	2.693181	-2.224160
C	-1.567003	1.956320	-4.182899
C	-2.469994	0.842867	-4.694504
H	-1.979901	2.903070	-4.532038
H	-0.593401	1.821358	-4.650100
O	-2.430829	0.439067	-5.819961
C	-0.773590	1.056547	-2.077472
C	-0.777775	1.165255	-0.546846
O	-0.195124	0.136539	-2.661255
N	-0.020733	0.073488	0.017082
H	-1.803266	1.135653	-0.177335
H	-0.330144	2.112643	-0.247260
H	-0.482563	-0.820438	0.033921
C	1.328770	0.077363	-0.179245
C	1.953745	-1.309846	-0.379264
O	1.982686	1.083488	-0.329154
H	1.316302	-2.081490	0.052765
O	-3.333649	0.398513	-3.761935
H	-3.892166	-0.265823	-4.187934
N	1.878054	-1.477456	-1.881085
H	1.895744	-2.456081	-2.158734
H	1.024667	-0.993428	-2.256220
H	2.713352	-1.034560	-2.283951
C	3.405968	-1.439062	0.134999
H	3.514146	-2.412634	0.613868
H	3.542964	-0.680506	0.906115
C	4.458901	-1.294106	-0.940198
C	5.071502	-2.424033	-1.478405
C	4.812483	-0.040884	-1.451967
C	6.009726	-2.319895	-2.496168
H	4.832460	-3.407117	-1.084207
C	5.744060	0.076115	-2.469395
H	4.353285	0.850966	-1.042444
C	6.349477	-1.064867	-2.995858
H	6.485982	-3.211339	-2.890483
H	6.028348	1.045701	-2.858559
O	7.256474	-0.885216	-3.983527
H	7.641106	-1.724942	-4.247588

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	1.449116
N1	C8	1.334285
N1	H2	1.005809
C3	C4	1.522140
C3	H5	1.090284
C3	H6	1.088298
C4	O19	1.346490
C4	O7	1.196345
C8	C9	1.534487
C8	O10	1.233629
C9	N11	1.443289
C9	H12	1.090434
C9	H13	1.089802
N11	C15	1.363715
N11	H14	1.006317
C15	C16	1.534585
C15	O17	1.209283
C16	C25	1.546000
C16	N21	1.513040
C16	H18	1.090145
O19	H20	0.966829
N21	H23	1.050371
N21	H24	1.027706
N21	H22	1.017403
C25	C28	1.511863
C25	H26	1.090349
C25	H27	1.090319
C28	C30	1.399104
C28	C29	1.393442
C29	C31	1.388146
C29	H32	1.085812
C30	C33	1.384444
C30	H34	1.083498
C31	C35	1.392916
C31	H36	1.084885
C33	C35	1.394824
C33	H37	1.082758
C35	O38	1.352926
O38	H39	0.960630

Total SCF energy

	Value	Units
Total Energy	-1047.13529808	Eh
Nuclear Repulsion	1678.64987321	Eh
Electronic Energy	-2725.78517130	Eh
One Electron Energy	-4741.85622070	Eh
Two Electron Energy	2016.07104941	Eh
Potential Energy	-2089.11907501	Eh
Kinetic Energy	1041.98377693	Eh
Virial Ratio	2.00494396
Dispersion correction	-0.082257361	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.06215	-3.43759	-1.37544
y	-4.03780	2.53547	-1.50233
z	5.69245	-4.26793	1.42452
μ [Debye]			6.31783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13529808	Eh
Final Single Point Energy	-1047.2229179
Nuclear Repulsion	1678.64987321	Eh
Zero point vibrational energy	0.32418129	Eh
Dispersion correction	-0.082257361	Eh


Total enthalpy	-1046.87511172	Eh
Final Gibbs free energy	-1046.93934377	Eh

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