/YGG YGG-H_ct_043_OptFreq

Title:	/YGG YGG-H_ct_043_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303967
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_043_OptFreq
N	-1.542476	-1.991860	-2.502996
H	-2.316568	-2.468190	-2.060092
C	-1.572191	-1.975632	-3.950206
C	-2.825614	-2.701416	-4.392963
H	-1.586982	-0.953663	-4.334265
H	-0.696463	-2.471118	-4.374667
O	-3.616002	-3.187534	-3.627072
C	-0.591028	-1.386443	-1.796985
C	-0.676992	-1.543749	-0.273028
O	0.333228	-0.760448	-2.318706
N	-0.280648	-0.337663	0.424180
H	-0.045439	-2.388101	0.012503
H	-1.689057	-1.796853	0.039809
H	-1.018889	0.310351	0.659590
C	0.924101	0.270245	0.306085
C	2.151038	-0.562684	-0.078379
O	1.100195	1.455161	0.513380
H	1.918255	-1.569166	-0.413242
O	-2.930642	-2.728138	-5.719738
H	-3.743286	-3.197700	-5.954187
N	2.699597	0.155386	-1.271636
H	2.719660	1.156244	-1.054744
H	3.645101	-0.171918	-1.483747
H	2.041091	-0.013247	-2.046318
C	3.195818	-0.588098	1.042077
H	2.789129	-1.189390	1.857747
H	3.326128	0.426724	1.422048
C	4.504750	-1.151519	0.544394
C	5.553210	-0.302589	0.183408
C	4.680894	-2.523439	0.375697
C	6.737760	-0.799906	-0.336451
H	5.455896	0.768293	0.338207
C	5.861351	-3.037250	-0.138285
H	3.892032	-3.210169	0.667044
C	6.895489	-2.174303	-0.499918
H	7.555322	-0.141828	-0.602315
H	5.985236	-4.109384	-0.248895
O	8.072427	-2.607835	-1.007530
H	8.095135	-3.567574	-1.040067

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	1.447606
N1	C8	1.330502
N1	H2	1.011075
C3	C4	1.514551
C3	H6	1.092050
C3	H5	1.091852
C4	O19	1.331194
C4	O7	1.203168
C8	C9	1.534464
C8	O10	1.232198
C9	N11	1.448389
C9	H12	1.092391
C9	H13	1.089130
N11	C15	1.354592
N11	H14	1.010119
C15	C16	1.531978
C15	O17	1.215733
C16	C25	1.532199
C16	N21	1.496798
C16	H18	1.085968
O19	H20	0.967391
N21	H24	1.030631
N21	H22	1.024286
N21	H23	1.022789
C25	C28	1.509448
C25	H26	1.091909
C25	H27	1.091431
C28	C29	1.396518
C28	C30	1.393431
C29	C31	1.385906
C29	H32	1.086380
C30	C33	1.386239
C30	H34	1.085718
C31	C35	1.393042
C31	H36	1.082662
C33	C35	1.394596
C33	H37	1.084921
C35	O38	1.353072
O38	H39	0.960559

Total SCF energy

	Value	Units
Total Energy	-1047.14273842	Eh
Nuclear Repulsion	1639.66258458	Eh
Electronic Energy	-2686.80532300	Eh
One Electron Energy	-4663.70861398	Eh
Two Electron Energy	1976.90329098	Eh
Potential Energy	-2089.12952165	Eh
Kinetic Energy	1041.98678323	Eh
Virial Ratio	2.00494820
Dispersion correction	-0.081023052	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.63857	-5.11663	-0.47806
y	-0.13679	-0.53676	-0.67355
z	3.45202	-3.94112	-0.48910
μ [Debye]			2.43989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14273842	Eh
Final Single Point Energy	-1047.23411146
Nuclear Repulsion	1639.66258458	Eh
Zero point vibrational energy	0.3245995	Eh
Dispersion correction	-0.081023052	Eh


Total enthalpy	-1046.88147785	Eh
Final Gibbs free energy	-1046.94596301	Eh

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