/YGG YGG-H_tc_082_OptFreq

Title:	/YGG YGG-H_tc_082_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303599
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_082_OptFreq
N	-1.628580	0.902507	-2.351579
H	-2.324772	1.237137	-2.999090
C	-0.573042	0.087901	-2.893293
C	0.827038	0.672363	-2.855506
H	-0.513248	-0.901484	-2.439489
H	-0.795521	-0.080105	-3.950049
O	1.820044	-0.029853	-2.864001
C	-1.795585	1.467807	-1.112238
C	-0.819248	1.229475	0.042560
O	-2.726743	2.208963	-0.899584
N	0.011040	0.035884	0.008127
H	-1.428657	1.245289	0.945232
H	-0.150882	2.089574	0.078435
H	-0.435269	-0.863441	0.080028
C	1.355400	0.095272	-0.008331
C	2.082266	-1.252768	-0.069893
O	2.007118	1.124914	-0.022438
H	1.549677	-1.938707	-0.728893
O	0.856304	1.991055	-2.817955
H	1.774841	2.290844	-2.766900
N	3.377868	-0.920338	-0.739190
H	4.035035	-1.696949	-0.720608
H	3.175300	-0.620028	-1.704525
H	3.776927	-0.118966	-0.237607
C	2.333291	-1.891542	1.306833
H	2.666959	-2.920235	1.149160
H	1.371221	-1.952841	1.820645
C	3.347083	-1.140698	2.134948
C	4.669002	-1.573410	2.190707
C	2.998131	0.013543	2.840014
C	5.626573	-0.875331	2.915387
H	4.961334	-2.492633	1.689743
C	3.937053	0.717650	3.567900
H	1.972679	0.366541	2.829446
C	5.260789	0.276555	3.606396
H	6.648262	-1.237142	2.958469
H	3.666325	1.607550	4.121607
O	6.132515	1.006950	4.337759
H	7.004408	0.603740	4.330559

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	1.439166
N1	C8	1.372378
N1	H2	1.007934
C3	C4	1.517645
C3	H6	1.092912
C3	H5	1.090136
C4	O19	1.319551
C4	O7	1.216240
C8	C9	1.530880
C8	O10	1.208962
C9	N11	1.454381
C9	H13	1.089849
C9	H12	1.089241
N11	C15	1.345772
N11	H14	1.006552
C15	C16	1.532754
C15	O17	1.218646
C16	C25	1.538317
C16	N21	1.495678
C16	H18	1.090158
O19	H20	0.967569
N21	H23	1.031063
N21	H24	1.026173
N21	H22	1.017516
C25	C28	1.509078
C25	H26	1.092888
C25	H27	1.092401
C28	C30	1.396839
C28	C29	1.392056
C29	C31	1.389035
C29	H32	1.086919
C30	C33	1.380999
C30	H34	1.084560
C31	C35	1.392168
C31	H36	1.084717
C33	C35	1.395824
C33	H37	1.082500
C35	O38	1.352137
O38	H39	0.960639

Total SCF energy

	Value	Units
Total Energy	-1047.12497913	Eh
Nuclear Repulsion	1764.51930588	Eh
Electronic Energy	-2811.64428501	Eh
One Electron Energy	-4912.45492338	Eh
Two Electron Energy	2100.81063837	Eh
Potential Energy	-2089.11192174	Eh
Kinetic Energy	1041.98694261	Eh
Virial Ratio	2.00493100
Dispersion correction	-0.086048281	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.70733	-1.89995	1.80737
y	-8.94104	6.13212	-2.80891
z	0.39604	-1.90362	-1.50758
μ [Debye]			9.31471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12497913	Eh
Final Single Point Energy	-1047.21661238
Nuclear Repulsion	1764.51930588	Eh
Zero point vibrational energy	0.32422899	Eh
Dispersion correction	-0.086048281	Eh


Total enthalpy	-1046.86899625	Eh
Final Gibbs free energy	-1046.9325198	Eh

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