/YGG YGG-H_ct_061_OptFreq

Title:	/YGG YGG-H_ct_061_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303949
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_061_OptFreq
N	-1.655665	-1.586469	-2.678758
H	-2.580969	-1.599437	-2.271339
C	-1.594831	-1.917676	-4.086574
C	-3.007157	-2.202644	-4.553625
H	-1.176888	-1.094665	-4.669915
H	-0.969131	-2.794725	-4.264657
O	-3.968737	-2.143857	-3.832881
C	-0.578571	-1.257633	-1.970149
C	-0.809310	-0.999322	-0.474981
O	0.550775	-1.195508	-2.458751
N	0.042166	0.053879	0.037568
H	-0.637507	-1.937670	0.057535
H	-1.844153	-0.720938	-0.280435
H	-0.345044	0.986733	0.042116
C	1.395393	0.052890	-0.007158
C	2.143850	-1.282811	-0.055439
O	2.068415	1.065428	0.010739
H	1.507461	-2.142215	-0.243516
O	-3.038437	-2.521363	-5.845707
H	-3.956795	-2.691081	-6.098017
N	3.022098	-1.145765	-1.259656
H	3.736070	-1.877844	-1.265440
H	2.404540	-1.190888	-2.083224
H	3.468376	-0.224612	-1.219248
C	3.004075	-1.501582	1.192951
H	2.328330	-1.690095	2.029980
H	3.543442	-0.578944	1.413955
C	3.962013	-2.650736	0.989336
C	3.504929	-3.971722	0.966562
C	5.315574	-2.418906	0.761831
C	4.365991	-5.024965	0.724699
H	2.458062	-4.184321	1.161758
C	6.195145	-3.467556	0.516945
H	5.703240	-1.405264	0.799908
C	5.721170	-4.775484	0.497908
H	4.015707	-6.049436	0.721364
H	7.248957	-3.266387	0.356260
O	6.515369	-5.846961	0.270525
H	7.431308	-5.575085	0.170453

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	1.447531
N1	C8	1.330561
N1	H2	1.011111
C3	C4	1.514598
C3	H6	1.091984
C3	H5	1.091930
C4	O19	1.331178
C4	O7	1.203148
C8	C9	1.534761
C8	O10	1.232077
C9	N11	1.448085
C9	H12	1.092514
C9	H13	1.089149
N11	C15	1.353966
N11	H14	1.010034
C15	C16	1.531867
C15	O17	1.215941
C16	C25	1.531772
C16	N21	1.496743
C16	H18	1.085790
O19	H20	0.967391
N21	H23	1.030378
N21	H24	1.024363
N21	H22	1.022609
C25	C28	1.509854
C25	H26	1.092147
C25	H27	1.091339
C28	C29	1.398016
C28	C30	1.391988
C29	C31	1.381755
C29	H32	1.085924
C30	C33	1.390425
C30	H34	1.085912
C31	C35	1.396490
C31	H36	1.082705
C33	C35	1.391291
C33	H37	1.084808
C35	O38	1.352966
O38	H39	0.960664

Total SCF energy

	Value	Units
Total Energy	-1047.14852688	Eh
Nuclear Repulsion	1638.77712434	Eh
Electronic Energy	-2685.92565122	Eh
One Electron Energy	-4661.77157839	Eh
Two Electron Energy	1975.84592717	Eh
Potential Energy	-2089.14235716	Eh
Kinetic Energy	1041.99383028	Eh
Virial Ratio	2.00494696
Dispersion correction	-0.081051284	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.04332	-4.96188	0.08144
y	-0.13280	0.31701	0.18421
z	3.81417	-4.37951	-0.56534
μ [Debye]			1.52546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14852688	Eh
Final Single Point Energy	-1047.23432052
Nuclear Repulsion	1638.77712434	Eh
Zero point vibrational energy	0.3246025	Eh
Dispersion correction	-0.081051284	Eh


Total enthalpy	-1046.88668605	Eh
Final Gibbs free energy	-1046.95122298	Eh

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