/YGG YGG-H_tt_038_OptFreq

Title:	/YGG YGG-H_tt_038_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303560
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_tt_038_OptFreq
N	-3.247106	1.539873	0.104024
H	-3.032240	2.526649	0.094731
C	-4.650525	1.196784	0.151762
C	-5.447200	2.481858	0.182609
H	-4.948765	0.607570	-0.718400
H	-4.887430	0.603052	1.037506
O	-4.952142	3.578774	0.167319
C	-2.292103	0.604216	0.078863
C	-0.853488	1.124168	0.030539
O	-2.512152	-0.598859	0.091771
N	-0.004556	-0.048337	0.008664
H	-0.638935	1.742676	0.904669
H	-0.697175	1.736286	-0.860427
H	-0.526954	-0.919413	0.010159
C	1.317456	0.005241	0.026268
C	2.057549	-1.340853	0.099733
O	1.991946	1.032658	0.033658
H	1.701107	-2.051027	-0.644997
O	-6.758771	2.243160	0.228379
H	-7.219944	3.092840	0.245956
N	3.476472	-0.984446	-0.221192
H	3.715872	-1.159022	-1.194339
H	3.509294	0.046601	-0.052892
H	4.122572	-1.508603	0.378395
C	1.985209	-1.944991	1.513895
H	0.965878	-2.302882	1.667108
H	2.159178	-1.150520	2.244350
C	2.994217	-3.051238	1.692968
C	2.792131	-4.308187	1.124648
C	4.187611	-2.818572	2.379830
C	3.749354	-5.303169	1.233564
H	1.865651	-4.525056	0.601927
C	5.157562	-3.803211	2.492576
H	4.352727	-1.860694	2.865791
C	4.940614	-5.052490	1.916766
H	3.569675	-6.279858	0.796842
H	6.076569	-3.627479	3.037150
O	5.914881	-5.978323	2.058346
H	5.653762	-6.812682	1.660009

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	1.445536
N1	C8	1.337205
N1	H2	1.009941
C3	C4	1.512302
C3	H5	1.092384
C3	H6	1.092330
C4	O19	1.333900
C4	O7	1.203553
C8	C9	1.530457
C8	O10	1.223102
C9	N11	1.447733
C9	H13	1.092219
C9	H12	1.092103
N11	C15	1.323214
N11	H14	1.015714
C15	C16	1.537889
C15	O17	1.229055
C16	C25	1.539503
C16	N21	1.497785
C16	H18	1.089046
O19	H20	0.966926
N21	H23	1.045208
N21	H24	1.025520
N21	H22	1.017253
C25	C28	1.507961
C25	H27	1.093167
C25	H26	1.091144
C28	C30	1.396461
C28	C29	1.394183
C29	C31	1.384965
C29	H32	1.085649
C30	C33	1.386734
C30	H34	1.086716
C31	C35	1.395960
C31	H36	1.084865
C33	C35	1.392595
C33	H37	1.082597
C35	O38	1.351447
O38	H39	0.960734

Total SCF energy

	Value	Units
Total Energy	-1047.14682755	Eh
Nuclear Repulsion	1571.02578928	Eh
Electronic Energy	-2618.17261683	Eh
One Electron Energy	-4527.00705415	Eh
Two Electron Energy	1908.83443732	Eh
Potential Energy	-2089.11910956	Eh
Kinetic Energy	1041.97228201	Eh
Virial Ratio	2.00496611
Dispersion correction	-0.078187244	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.40719	-6.23523	2.17196
y	-4.59870	3.66129	-0.93740
z	-0.50466	-0.64920	-1.15385
μ [Debye]			6.69004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14682755	Eh
Final Single Point Energy	-1047.23036585
Nuclear Repulsion	1571.02578928	Eh
Zero point vibrational energy	0.32307162	Eh
Dispersion correction	-0.078187244	Eh


Total enthalpy	-1046.88372873	Eh
Final Gibbs free energy	-1046.94877026	Eh

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