/YGG YGG-H_cc_150_OptFreq

Title:	/YGG YGG-H_cc_150_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304012
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_150_OptFreq
N	-1.729832	-1.113902	-2.823452
H	-1.518800	-1.162719	-3.809086
C	-3.051426	-0.662791	-2.453935
C	-3.065094	0.793211	-1.973500
H	-3.698779	-0.778428	-3.324169
H	-3.482361	-1.283717	-1.663075
O	-2.071886	1.369876	-1.631553
C	-0.633871	-1.133754	-2.040075
C	-0.781747	-1.013046	-0.520436
O	0.483724	-1.290114	-2.524925
N	0.070096	0.043607	-0.011840
H	-0.509852	-1.977627	-0.089844
H	-1.797932	-0.803080	-0.203213
H	-0.325617	0.972220	-0.094628
C	1.421342	0.041408	-0.094450
C	2.175594	-1.293610	-0.130193
O	2.096221	1.052622	-0.128123
H	1.540104	-2.163613	-0.262515
O	-4.264824	1.374646	-1.900858
H	-4.970681	0.811955	-2.236625
N	2.998984	-1.192654	-1.377009
H	3.720713	-1.917077	-1.386840
H	2.349943	-1.276381	-2.172711
H	3.435405	-0.265881	-1.389001
C	3.092586	-1.464037	1.084519
H	2.455780	-1.627927	1.956458
H	3.632817	-0.530343	1.249483
C	4.050591	-2.612879	0.880005
C	5.389142	-2.379885	0.577221
C	3.606668	-3.937389	0.933899
C	6.266511	-3.430605	0.332868
H	5.767848	-1.362379	0.555004
C	4.465739	-4.992751	0.693971
H	2.572586	-4.149883	1.188172
C	5.805540	-4.741885	0.390970
H	7.309176	-3.227739	0.112494
H	4.126055	-6.019293	0.749558
O	6.599170	-5.815530	0.169347
H	7.505815	-5.539617	0.012323

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	1.444526
N1	C8	1.347295
N1	H2	1.009154
C3	C4	1.533280
C3	H6	1.093944
C3	H5	1.090754
C4	O19	1.335176
C4	O7	1.198304
C8	C9	1.531581
C8	O10	1.228229
C9	N11	1.449421
C9	H12	1.090758
C9	H13	1.085057
N11	C15	1.353771
N11	H14	1.012800
C15	C16	1.533769
C15	O17	1.216203
C16	C25	1.531485
C16	N21	1.497569
C16	H18	1.085478
O19	H20	0.963117
N21	H23	1.030246
N21	H24	1.024459
N21	H22	1.022633
C25	C28	1.509781
C25	H26	1.092089
C25	H27	1.091259
C28	C30	1.397962
C28	C29	1.392007
C29	C31	1.390503
C29	H32	1.085924
C30	C33	1.381795
C30	H34	1.085879
C31	C35	1.391160
C31	H36	1.084836
C33	C35	1.396356
C33	H37	1.082711
C35	O38	1.353395
O38	H39	0.960619

Total SCF energy

	Value	Units
Total Energy	-1047.13340522	Eh
Nuclear Repulsion	1678.07483763	Eh
Electronic Energy	-2725.20824285	Eh
One Electron Energy	-4740.40838339	Eh
Two Electron Energy	2015.20014054	Eh
Potential Energy	-2089.11890749	Eh
Kinetic Energy	1041.98550226	Eh
Virial Ratio	2.00494047
Dispersion correction	-0.083464031	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.33923	-2.80331	-1.46408
y	-5.18787	4.04937	-1.13850
z	0.86387	-2.29147	-1.42760
μ [Debye]			5.94899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13340522	Eh
Final Single Point Energy	-1047.22173783
Nuclear Repulsion	1678.07483763	Eh
Zero point vibrational energy	0.3250505	Eh
Dispersion correction	-0.083464031	Eh


Total enthalpy	-1046.87381275	Eh
Final Gibbs free energy	-1046.93771231	Eh

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