/YGG YGG-H_tc_022_OptFreq

Title:	/YGG YGG-H_tc_022_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303883
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_022_OptFreq
N	-1.369315	1.910338	-2.893367
H	-1.367954	1.742751	-3.888109
C	-2.183077	2.994518	-2.386281
C	-3.618877	2.641367	-2.013275
H	-1.723825	3.447849	-1.506499
H	-2.235690	3.780888	-3.137603
O	-4.453739	3.472536	-1.811019
C	-0.724492	0.989941	-2.168469
C	-0.751346	1.136895	-0.641710
O	-0.123985	0.056718	-2.708366
N	0.000847	0.061024	-0.042382
H	-1.780378	1.115096	-0.285261
H	-0.304396	2.088445	-0.354478
H	-0.452164	-0.837561	-0.030532
C	1.356520	0.077301	-0.191246
C	1.996244	-1.308825	-0.347300
O	2.004880	1.088776	-0.328031
H	1.367510	-2.069452	0.116236
O	-3.828872	1.314425	-1.906884
H	-4.759527	1.191888	-1.672643
N	1.919791	-1.532142	-1.841703
H	1.921125	-2.520422	-2.083276
H	1.074197	-1.047745	-2.238892
H	2.763818	-1.118365	-2.256972
C	3.450074	-1.406284	0.165002
H	3.585523	-2.385263	0.626168
H	3.564512	-0.659120	0.950634
C	4.498609	-1.214749	-0.907608
C	5.092606	-2.328220	-1.509302
C	4.871901	0.053407	-1.352037
C	6.025059	-2.190450	-2.522452
H	4.839045	-3.325834	-1.162509
C	5.807940	0.205634	-2.365817
H	4.426151	0.931088	-0.900592
C	6.388191	-0.915568	-2.955178
H	6.494965	-3.053494	-2.976873
H	6.095264	1.200070	-2.691058
O	7.306740	-0.835808	-3.945375
H	7.518826	0.081470	-4.136310

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	1.447339
N1	C8	1.337312
N1	H2	1.008761
C3	C4	1.524917
C3	H5	1.091072
C3	H6	1.088867
C4	O19	1.347662
C4	O7	1.195301
C8	C9	1.534050
C8	O10	1.234100
C9	N11	1.443082
C9	H13	1.089823
C9	H12	1.089237
N11	C15	1.363919
N11	H14	1.006387
C15	C16	1.534583
C15	O17	1.209199
C16	C25	1.544530
C16	N21	1.512930
C16	H18	1.090287
O19	H20	0.967472
N21	H23	1.052344
N21	H24	1.027639
N21	H22	1.017377
C25	C28	1.512152
C25	H26	1.090606
C25	H27	1.090215
C28	C29	1.398101
C28	C30	1.394663
C29	C31	1.383807
C29	H32	1.086182
C30	C33	1.388197
C30	H34	1.082968
C31	C35	1.394432
C31	H36	1.082661
C33	C35	1.393245
C33	H37	1.085007
C35	O38	1.352991
O38	H39	0.960643

Total SCF energy

	Value	Units
Total Energy	-1047.13224370	Eh
Nuclear Repulsion	1680.74913435	Eh
Electronic Energy	-2727.88137805	Eh
One Electron Energy	-4745.83974052	Eh
Two Electron Energy	2017.95836247	Eh
Potential Energy	-2089.10863487	Eh
Kinetic Energy	1041.97639117	Eh
Virial Ratio	2.00494815
Dispersion correction	-0.082778731	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.89431	-4.69496	-0.80066
y	-5.34206	3.71187	-1.63020
z	2.34417	-2.38703	-0.04286
μ [Debye]			4.61771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1322437	Eh
Final Single Point Energy	-1047.21991061
Nuclear Repulsion	1680.74913435	Eh
Zero point vibrational energy	0.32422698	Eh
Dispersion correction	-0.082778731	Eh


Total enthalpy	-1046.87302048	Eh
Final Gibbs free energy	-1046.93697175	Eh

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