/YGG YGG-H_tt_021_OptFreq

Title:	/YGG YGG-H_tt_021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303577
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_021_OptFreq
N	-0.305207	2.542304	-1.698361
H	0.432597	2.768205	-1.048824
C	0.111040	2.156926	-3.044623
C	0.503680	0.683739	-2.951612
H	-0.706395	2.317395	-3.745975
H	0.975638	2.743970	-3.340247
O	1.646745	0.310564	-2.793113
C	-1.441673	2.021920	-1.177933
C	-1.471793	1.887918	0.342236
O	-2.309365	1.498479	-1.865612
N	-0.959477	0.532784	0.583490
H	-2.494100	1.953375	0.704290
H	-0.843107	2.610052	0.858420
H	-1.616044	-0.216586	0.430088
C	0.354035	0.271289	0.399291
C	0.732648	-1.198338	0.186953
O	1.220254	1.128963	0.369622
H	0.037056	-1.655458	-0.518169
O	-0.497394	-0.189892	-2.902952
H	-1.356388	0.280749	-2.876008
N	2.067739	-1.148451	-0.486255
H	2.507934	-2.065568	-0.512030
H	1.980421	-0.757347	-1.451567
H	2.661356	-0.507284	0.049224
C	0.813499	-2.013645	1.488863
H	0.912955	-3.069309	1.224115
H	-0.144506	-1.910100	2.002824
C	1.957674	-1.587759	2.375075
C	3.154232	-2.298563	2.374659
C	1.859650	-0.456937	3.189084
C	4.233184	-1.894441	3.150350
H	3.246247	-3.207223	1.785577
C	2.922129	-0.042851	3.968521
H	0.932166	0.104846	3.225632
C	4.118951	-0.760628	3.949860
H	5.152667	-2.469910	3.146610
H	2.844954	0.827717	4.607302
O	5.121967	-0.307429	4.735990
H	5.886303	-0.886528	4.679285

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	1.460890
N1	C8	1.353957
N1	H2	1.008605
C3	C4	1.527448
C3	H5	1.088965
C3	H6	1.086068
C4	O19	1.329567
C4	O7	1.212839
C8	C9	1.526361
C8	O10	1.224656
C9	N11	1.468693
C9	H13	1.087736
C9	H12	1.086499
N11	C15	1.351896
N11	H14	1.008051
C15	C16	1.532396
C15	O17	1.219352
C16	C25	1.538256
C16	N21	1.496050
C16	H18	1.090873
O19	H20	0.979847
N21	H23	1.045186
N21	H24	1.024800
N21	H22	1.017615
C25	C28	1.508604
C25	H26	1.092890
C25	H27	1.092086
C28	C30	1.396774
C28	C29	1.391759
C29	C31	1.388938
C29	H32	1.086806
C30	C33	1.381250
C30	H34	1.084971
C31	C35	1.392048
C31	H36	1.084725
C33	C35	1.395684
C33	H37	1.082537
C35	O38	1.352565
O38	H39	0.960615

Total SCF energy

	Value	Units
Total Energy	-1047.13262052	Eh
Nuclear Repulsion	1733.33963652	Eh
Electronic Energy	-2780.47225704	Eh
One Electron Energy	-4849.66628100	Eh
Two Electron Energy	2069.19402395	Eh
Potential Energy	-2090.01908185	Eh
Kinetic Energy	1042.88646133	Eh
Virial Ratio	2.00407155
Dispersion correction	-0.087788203	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.37245	-0.25673	0.11572
y	-4.27676	3.22622	-1.05054
z	1.80187	-2.35497	-0.55310
μ [Debye]			3.03204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13262052	Eh
Final Single Point Energy	-1047.22977605
Nuclear Repulsion	1733.33963652	Eh
Zero point vibrational energy	0.32551535	Eh
Dispersion correction	-0.087788203	Eh


Total enthalpy	-1046.87171213	Eh
Final Gibbs free energy	-1046.93785897	Eh

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