/YGG YGG-H_cc_142_OptFreq

Title:	/YGG YGG-H_cc_142_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304020
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_142_OptFreq
N	-1.879265	-2.090112	1.729782
H	-1.796134	-2.815802	2.423145
C	-3.007144	-1.180097	1.842861
C	-2.610489	0.255227	2.212473
H	-3.555501	-1.119097	0.902296
H	-3.686678	-1.597677	2.585598
O	-2.250206	1.039138	1.374157
C	-0.973524	-2.204776	0.729766
C	-0.905132	-1.116662	-0.339253
O	-0.197518	-3.145875	0.677210
N	-0.010015	-0.014882	0.000211
H	-1.876293	-0.664252	-0.523767
H	-0.579582	-1.607527	-1.256337
H	-0.452890	0.883826	0.139904
C	1.324795	-0.003096	0.016286
C	2.112745	-1.317760	0.117481
O	2.002385	1.020144	0.008478
H	1.575290	-2.202726	-0.215290
O	-2.705312	0.623181	3.489192
H	-2.824074	-0.119933	4.094794
N	3.301672	-1.061134	-0.778479
H	4.116049	-1.606311	-0.500462
H	3.103348	-1.241073	-1.761588
H	3.482189	-0.046428	-0.654939
C	2.681722	-1.490154	1.543965
H	3.416518	-0.692610	1.695524
H	3.208990	-2.447111	1.578610
C	1.661311	-1.428215	2.654590
C	1.171007	-0.197620	3.090003
C	1.199574	-2.585859	3.268833
C	0.192528	-0.123299	4.065343
H	1.554143	0.722331	2.661636
C	0.220254	-2.528075	4.250988
H	1.580159	-3.552080	2.960333
C	-0.308993	-1.296080	4.616393
H	-0.200034	0.830276	4.391131
H	-0.143617	-3.441479	4.711265
O	-1.373007	-1.180156	5.476359
H	-1.477258	-1.985864	5.989644

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	1.453625
N1	C8	1.354085
N1	H2	1.007119
C3	C4	1.534309
C3	H5	1.090449
C3	H6	1.089861
C4	O19	1.332063
C4	O7	1.202952
C8	C9	1.526916
C8	O10	1.220907
C9	N11	1.459585
C9	H13	1.089942
C9	H12	1.087140
N11	C15	1.334959
N11	H14	1.011597
C15	C16	1.536049
C15	O17	1.227277
C16	C25	1.545416
C16	N21	1.510678
C16	H18	1.087547
O19	H20	0.965959
N21	H24	1.038016
N21	H23	1.018928
N21	H22	1.018686
C25	C28	1.509491
C25	H26	1.094976
C25	H27	1.093151
C28	C29	1.394398
C28	C30	1.389473
C29	C31	1.383558
C29	H32	1.084713
C30	C33	1.388177
C30	H34	1.083328
C31	C35	1.389458
C31	H36	1.081456
C33	C35	1.389761
C33	H37	1.085617
C35	O38	1.372992
O38	H39	0.960987

Total SCF energy

	Value	Units
Total Energy	-1047.10453412	Eh
Nuclear Repulsion	1893.21575532	Eh
Electronic Energy	-2940.32028944	Eh
One Electron Energy	-5170.43414259	Eh
Two Electron Energy	2230.11385315	Eh
Potential Energy	-2089.08964273	Eh
Kinetic Energy	1041.98510860	Eh
Virial Ratio	2.00491315
Dispersion correction	-0.091812406	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.84925	-3.84623	2.00302
y	-5.51053	3.43772	-2.07281
z	-4.29317	2.17557	-2.11761
μ [Debye]			9.09129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10453412	Eh
Final Single Point Energy	-1047.20365303
Nuclear Repulsion	1893.21575532	Eh
Zero point vibrational energy	0.32525812	Eh
Dispersion correction	-0.091812406	Eh


Total enthalpy	-1046.8549048	Eh
Final Gibbs free energy	-1046.91703324	Eh

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