/YGG YGG-H_ct_091_OptFreq

Title:	/YGG YGG-H_ct_091_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303920
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_091_OptFreq
N	-2.171587	-0.368798	1.721385
H	-1.395815	0.237668	1.916054
C	-3.232525	-0.466181	2.720471
C	-4.549919	0.147635	2.232860
H	-3.385979	-1.514834	2.981872
H	-2.923194	0.080349	3.606733
O	-5.047520	1.095103	2.766973
C	-2.102930	-1.213122	0.683639
C	-0.928972	-1.079644	-0.282411
O	-2.948014	-2.064198	0.443576
N	-0.016877	0.021918	-0.014159
H	-1.363653	-0.974940	-1.278412
H	-0.402567	-2.028179	-0.245231
H	-0.398842	0.957718	-0.061579
C	1.319710	0.011800	0.045270
C	2.108030	-1.314671	0.002313
O	1.993108	1.032807	0.135714
H	1.660932	-2.067341	-0.643014
O	-5.102243	-0.451518	1.171308
H	-4.561057	-1.206697	0.882026
N	3.421311	-0.886317	-0.602566
H	4.207703	-1.417982	-0.232821
H	3.431421	-0.944106	-1.619951
H	3.483081	0.121067	-0.329017
C	2.400593	-1.865192	1.406728
H	2.919597	-1.086499	1.972771
H	3.089927	-2.709214	1.294816
C	1.170177	-2.305724	2.157982
C	0.725359	-1.595264	3.270797
C	0.475520	-3.451210	1.776647
C	-0.390648	-2.006460	3.979769
H	1.268454	-0.716194	3.602860
C	-0.656133	-3.862360	2.461121
H	0.820550	-4.046286	0.935535
C	-1.093531	-3.136263	3.567643
H	-0.728999	-1.468292	4.856473
H	-1.195621	-4.746929	2.141659
O	-2.197565	-3.471984	4.275051
H	-2.584346	-4.285189	3.938920

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	1.460563
N1	C8	1.339595
N1	H2	1.003753
C3	C4	1.532991
C3	H5	1.091582
C3	H6	1.086205
C4	O19	1.338260
C4	O7	1.196068
C8	C9	1.526187
C8	O10	1.223163
C9	N11	1.455100
C9	H12	1.091755
C9	H13	1.085451
N11	C15	1.337946
N11	H14	1.011863
C15	C16	1.543638
C15	O17	1.226418
C16	C25	1.536570
C16	N21	1.508003
C16	H18	1.087592
O19	H20	0.973068
N21	H24	1.045690
N21	H23	1.019075
N21	H22	1.018720
C25	C28	1.507440
C25	H27	1.095481
C25	H26	1.093678
C28	C29	1.393188
C28	C30	1.392876
C29	C31	1.384628
C29	H32	1.085349
C30	C33	1.384986
C30	H34	1.086568
C31	C35	1.392963
C31	H36	1.082920
C33	C35	1.393888
C33	H37	1.084235
C35	O38	1.353523
O38	H39	0.961190

Total SCF energy

	Value	Units
Total Energy	-1047.10825793	Eh
Nuclear Repulsion	1797.54185559	Eh
Electronic Energy	-2844.65011352	Eh
One Electron Energy	-4978.14064195	Eh
Two Electron Energy	2133.49052843	Eh
Potential Energy	-2089.07480782	Eh
Kinetic Energy	1041.96654989	Eh
Virial Ratio	2.00493462
Dispersion correction	-0.087425053	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.99699	-9.00670	6.99029
y	-4.79081	3.35934	-1.43148
z	-4.46022	1.46691	-2.99332
μ [Debye]			19.66788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10825793	Eh
Final Single Point Energy	-1047.20143543
Nuclear Repulsion	1797.54185559	Eh
Zero point vibrational energy	0.32452263	Eh
Dispersion correction	-0.087425053	Eh


Total enthalpy	-1046.85395642	Eh
Final Gibbs free energy	-1046.9173535	Eh

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