/YGG YGG-H_ct_085_OptFreq

Title:	/YGG YGG-H_ct_085_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303925
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_085_OptFreq
N	-1.634606	-1.724294	-2.571869
H	-2.544308	-1.715466	-2.140011
C	-1.546081	-2.174538	-3.951139
C	-2.868014	-2.674126	-4.497959
H	-1.206184	-1.364606	-4.600139
H	-0.821385	-2.984353	-4.044879
O	-2.981957	-3.149863	-5.587191
C	-0.558595	-1.308601	-1.903742
C	-0.779937	-0.931970	-0.431873
O	0.562142	-1.262180	-2.412892
N	0.101484	0.131501	-0.008106
H	-0.630188	-1.825653	0.179708
H	-1.806368	-0.609993	-0.261244
H	-0.260721	1.073431	-0.022653
C	1.447515	0.073892	-0.011225
C	2.146479	-1.293199	-0.037835
O	2.166742	1.056512	0.007977
H	1.481353	-2.125341	-0.242510
O	-3.889096	-2.514368	-3.629512
H	-4.692723	-2.843800	-4.054789
N	3.052297	-1.167644	-1.230093
H	3.741943	-1.914313	-1.282211
H	2.435545	-1.177019	-2.057586
H	3.521466	-0.257762	-1.165678
C	2.925609	-1.530526	1.252589
H	3.608917	-0.695608	1.419862
H	3.517937	-2.444818	1.150771
C	1.948476	-1.659655	2.397307
C	1.332725	-2.876832	2.670356
C	1.597247	-0.547360	3.161786
C	0.387571	-2.990296	3.680564
H	1.604210	-3.762253	2.102763
C	0.657101	-0.644591	4.172038
H	2.070591	0.409457	2.967670
C	0.047757	-1.870167	4.435706
H	-0.071537	-3.950274	3.892585
H	0.391332	0.213640	4.776186
O	-0.862333	-1.907982	5.439616
H	-1.175255	-2.805624	5.576048

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	1.453596
N1	C8	1.333039
N1	H2	1.007044
C3	C4	1.515291
C3	H5	1.092118
C3	H6	1.090767
C4	O19	1.349938
C4	O7	1.194041
C8	C9	1.535331
C8	O10	1.231844
C9	N11	1.444802
C9	H12	1.093218
C9	H13	1.089194
N11	C15	1.347267
N11	H14	1.009275
C15	C16	1.535642
C15	O17	1.217866
C16	C25	1.525963
C16	N21	1.502581
C16	H18	1.084779
O19	H20	0.967059
N21	H23	1.032093
N21	H24	1.025746
N21	H22	1.017763
C25	C28	1.510577
C25	H27	1.094143
C25	H26	1.091778
C28	C30	1.394629
C28	C29	1.391124
C29	C31	1.388060
C29	H32	1.086203
C30	C33	1.383451
C30	H34	1.085004
C31	C35	1.392983
C31	H36	1.085030
C33	C35	1.393864
C33	H37	1.082677
C35	O38	1.355555
O38	H39	0.960362

Total SCF energy

	Value	Units
Total Energy	-1047.13826059	Eh
Nuclear Repulsion	1679.21149219	Eh
Electronic Energy	-2726.34975278	Eh
One Electron Energy	-4742.76359974	Eh
Two Electron Energy	2016.41384697	Eh
Potential Energy	-2089.12566234	Eh
Kinetic Energy	1041.98740175	Eh
Virial Ratio	2.00494330
Dispersion correction	-0.082070548	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.73446	-5.88706	0.84740
y	-2.06475	1.18672	-0.87803
z	3.01749	-3.78044	-0.76296
μ [Debye]			3.65801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13826059	Eh
Final Single Point Energy	-1047.22484815
Nuclear Repulsion	1679.21149219	Eh
Zero point vibrational energy	0.32431741	Eh
Dispersion correction	-0.082070548	Eh


Total enthalpy	-1046.87734723	Eh
Final Gibbs free energy	-1046.94190545	Eh

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