/YGG YGG-H_ct_004_OptFreq

Title:	/YGG YGG-H_ct_004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304005
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_004_OptFreq
N	-2.204931	-1.446150	-2.087372
H	-2.924326	-0.811156	-1.762266
C	-2.472438	-2.037529	-3.380815
C	-3.835206	-1.520852	-3.833325
H	-1.703734	-1.755009	-4.105291
H	-2.484784	-3.128445	-3.312368
O	-4.475635	-0.762150	-3.162652
C	-1.126834	-1.721457	-1.371196
C	-0.979781	-1.015051	-0.025055
O	-0.251389	-2.511022	-1.760697
N	0.048828	0.007773	-0.042613
H	-0.798523	-1.771801	0.740839
H	-1.912604	-0.526627	0.253108
H	-0.279667	0.962057	-0.033618
C	1.416907	-0.019645	0.014950
C	2.283906	-1.282728	-0.056288
O	2.038247	1.016685	0.081340
H	2.982540	-1.198084	0.775806
O	-4.272492	-1.958757	-5.014167
H	-3.650776	-2.560787	-5.436526
N	1.612089	-2.614469	0.071052
H	2.321775	-3.323896	-0.144573
H	1.252225	-2.790789	1.004578
H	0.836721	-2.696337	-0.665645
C	3.072816	-1.288372	-1.380184
H	3.621347	-0.348644	-1.422253
H	2.367736	-1.300327	-2.214960
C	3.994820	-2.480726	-1.449496
C	5.165086	-2.520183	-0.684205
C	3.679664	-3.589702	-2.229846
C	5.991600	-3.626792	-0.696992
H	5.443530	-1.660771	-0.082055
C	4.502153	-4.711041	-2.253776
H	2.786696	-3.576600	-2.847981
C	5.661570	-4.731722	-1.485381
H	6.904837	-3.653459	-0.115989
H	4.246845	-5.560182	-2.878799
O	6.510842	-5.784725	-1.457020
H	6.220324	-6.471137	-2.062913

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	1.447164
N1	C8	1.323252
N1	H2	1.013134
C3	C4	1.526059
C3	H5	1.093430
C3	H6	1.093131
C4	O19	1.333180
C4	O7	1.198157
C8	C9	1.527328
C8	O10	1.241583
C9	N11	1.450694
C9	H12	1.091842
C9	H13	1.089078
N11	C15	1.369564
N11	H14	1.009281
C15	C16	1.533669
C15	O17	1.210145
C16	C25	1.541140
C16	N21	1.497026
C16	H18	1.089786
O19	H20	0.962994
N21	H24	1.072670
N21	H22	1.026370
N21	H23	1.015904
C25	C28	1.508842
C25	H27	1.092763
C25	H26	1.088919
C28	C29	1.398839
C28	C30	1.392156
C29	C31	1.381258
C29	H32	1.085682
C30	C33	1.390849
C30	H34	1.086119
C31	C35	1.396906
C31	H36	1.082718
C33	C35	1.391081
C33	H37	1.084839
C35	O38	1.353101
O38	H39	0.960556

Total SCF energy

	Value	Units
Total Energy	-1047.12316921	Eh
Nuclear Repulsion	1654.49875686	Eh
Electronic Energy	-2701.62192607	Eh
One Electron Energy	-4692.57710951	Eh
Two Electron Energy	1990.95518345	Eh
Potential Energy	-2089.07143444	Eh
Kinetic Energy	1041.94826523	Eh
Virial Ratio	2.00496657
Dispersion correction	-0.081349946	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.22754	-5.08683	-0.85928
y	-3.85753	2.08718	-1.77035
z	3.40106	-2.61780	0.78325
μ [Debye]			5.38358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12316921	Eh
Final Single Point Energy	-1047.20915379
Nuclear Repulsion	1654.49875686	Eh
Zero point vibrational energy	0.32354783	Eh
Dispersion correction	-0.081349946	Eh


Total enthalpy	-1046.86318769	Eh
Final Gibbs free energy	-1046.92739766	Eh

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