/YGG YGG-H_ct_068_OptFreq

Title:	/YGG YGG-H_ct_068_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303942
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_ct_068_OptFreq
N	-2.415724	-1.656633	-1.741863
H	-3.024088	-0.907169	-1.458565
C	-2.625817	-2.305295	-3.035638
C	-2.628692	-3.835767	-2.965229
H	-3.589078	-1.976719	-3.427772
H	-1.842875	-2.025264	-3.737440
O	-2.175993	-4.503653	-3.840369
C	-1.287916	-1.882567	-1.059153
C	-1.022883	-1.086895	0.217037
O	-0.479444	-2.731754	-1.438089
N	-0.034973	-0.039395	0.038525
H	-0.738306	-1.795697	0.997459
H	-1.936187	-0.607062	0.567775
H	-0.393254	0.903849	0.053059
C	1.334319	-0.003833	-0.013016
C	2.273526	-1.219185	-0.106565
O	1.897606	1.067275	-0.022886
H	2.960516	-1.107723	0.733231
O	-3.209296	-4.385812	-1.879423
H	-3.567668	-3.709307	-1.297319
N	1.656722	-2.582742	0.010998
H	2.346845	-3.280841	-0.263310
H	1.380154	-2.795298	0.966592
H	0.797314	-2.703058	-0.638357
C	3.068051	-1.145960	-1.423684
H	3.831095	-1.930230	-1.404182
H	3.591367	-0.191320	-1.412899
C	2.199915	-1.280025	-2.651079
C	2.035462	-2.508404	-3.290013
C	1.519933	-0.174865	-3.158233
C	1.200283	-2.649068	-4.385042
H	2.583310	-3.379455	-2.940802
C	0.683150	-0.297120	-4.257694
H	1.658555	0.799494	-2.702782
C	0.520640	-1.536969	-4.872222
H	1.066944	-3.604343	-4.876084
H	0.175180	0.576723	-4.653544
O	-0.300939	-1.721161	-5.939599
H	-0.570138	-0.874236	-6.304131

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	1.462448
N1	C8	1.337569
N1	H2	1.006012
C3	C4	1.532093
C3	H5	1.090689
C3	H6	1.088091
C4	O19	1.348564
C4	O7	1.190327
C8	C9	1.527088
C8	O10	1.232209
C9	N11	1.450892
C9	H12	1.091990
C9	H13	1.089670
N11	C15	1.370723
N11	H14	1.009101
C15	C16	1.538812
C15	O17	1.210232
C16	C25	1.539946
C16	N21	1.501185
C16	H18	1.090705
O19	H20	0.961735
N21	H24	1.083845
N21	H22	1.019243
N21	H23	1.017266
C25	C28	1.509348
C25	H26	1.094393
C25	H27	1.088721
C28	C29	1.394344
C28	C30	1.393183
C29	C31	1.384341
C29	H32	1.086653
C30	C33	1.387071
C30	H34	1.084448
C31	C35	1.391410
C31	H36	1.082336
C33	C35	1.393298
C33	H37	1.085510
C35	O38	1.359490
O38	H39	0.960538

Total SCF energy

	Value	Units
Total Energy	-1047.10293944	Eh
Nuclear Repulsion	1848.36589057	Eh
Electronic Energy	-2895.46883001	Eh
One Electron Energy	-5080.09982619	Eh
Two Electron Energy	2184.63099618	Eh
Potential Energy	-2089.07002433	Eh
Kinetic Energy	1041.96708489	Eh
Virial Ratio	2.00492900
Dispersion correction	-0.088041114	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.64318	-4.15693	-0.51375
y	3.00819	-1.97861	1.02957
z	6.52082	-3.06311	3.45772
μ [Debye]			9.26267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10293944	Eh
Final Single Point Energy	-1047.19672909
Nuclear Repulsion	1848.36589057	Eh
Zero point vibrational energy	0.32346009	Eh
Dispersion correction	-0.088041114	Eh


Total enthalpy	-1046.85070903	Eh
Final Gibbs free energy	-1046.91373698	Eh

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