/YGG YGG-H_tt_074_OptFreq

Title:	/YGG YGG-H_tt_074_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303525
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_074_OptFreq
N	-1.442181	1.924212	2.868387
H	-2.037316	2.592899	2.395570
C	-1.460215	2.009268	4.309921
C	-2.464678	3.090487	4.692374
H	-1.754829	1.053559	4.752320
H	-0.471825	2.267665	4.701246
O	-3.080409	3.708042	3.871629
C	-0.719683	1.029971	2.200244
C	-0.833757	1.103663	0.668792
O	-0.008041	0.195439	2.769886
N	-0.099949	0.013223	0.072975
H	-0.428326	2.055736	0.327410
H	-1.881136	1.049557	0.371903
H	-0.534573	-0.894385	0.146180
C	1.248486	0.047764	0.186312
C	1.983733	-1.285227	0.417545
O	1.901825	1.064376	0.299544
H	2.970204	-1.180180	-0.032196
O	-2.620289	3.312299	6.000990
H	-2.057630	2.742367	6.535219
N	2.185626	-1.194107	1.919825
H	2.526929	-2.063323	2.322782
H	2.853035	-0.445480	2.110231
H	1.283132	-0.889093	2.362836
C	1.387574	-2.633867	0.003421
H	2.123510	-3.401335	0.266311
H	1.350312	-2.625663	-1.087824
C	0.031546	-3.013523	0.556370
C	-1.088139	-3.033037	-0.272922
C	-0.143953	-3.376525	1.894143
C	-2.347063	-3.356355	0.216518
H	-0.980877	-2.794136	-1.326306
C	-1.389113	-3.698832	2.399561
H	0.707870	-3.448722	2.563630
C	-2.503828	-3.681005	1.560904
H	-3.201390	-3.369105	-0.451883
H	-1.517765	-3.986987	3.435127
O	-3.696941	-3.999681	2.112141
H	-4.386485	-4.019747	1.443344

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	1.444154
N1	C8	1.329694
N1	H2	1.012365
C3	C4	1.524549
C3	H6	1.093992
C3	H5	1.093569
C4	O19	1.336372
C4	O7	1.197548
C8	C9	1.537462
C8	O10	1.235868
C9	N11	1.443098
C9	H13	1.089988
C9	H12	1.089660
N11	C15	1.353630
N11	H14	1.008964
C15	C16	1.539780
C15	O17	1.213744
C16	C25	1.531579
C16	N21	1.518522
C16	H18	1.089232
O19	H20	0.962709
N21	H24	1.050613
N21	H23	1.020848
N21	H22	1.017054
C25	C28	1.512846
C25	H26	1.095317
C25	H27	1.091912
C28	C30	1.397214
C28	C29	1.393485
C29	C31	1.388876
C29	H32	1.085448
C30	C33	1.381938
C30	H34	1.085830
C31	C35	1.391886
C31	H36	1.084803
C33	C35	1.395082
C33	H37	1.082581
C35	O38	1.352381
O38	H39	0.960814

Total SCF energy

	Value	Units
Total Energy	-1047.12558773	Eh
Nuclear Repulsion	1746.64938508	Eh
Electronic Energy	-2793.77497281	Eh
One Electron Energy	-4876.95671374	Eh
Two Electron Energy	2083.18174093	Eh
Potential Energy	-2089.10724834	Eh
Kinetic Energy	1041.98166061	Eh
Virial Ratio	2.00493668
Dispersion correction	-0.083840768	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.17953	-4.96417	2.21536
y	-8.17405	6.18752	-1.98653
z	-3.26509	3.28534	0.02024
μ [Debye]			7.56352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12558773	Eh
Final Single Point Energy	-1047.21535819
Nuclear Repulsion	1746.64938508	Eh
Zero point vibrational energy	0.32401996	Eh
Dispersion correction	-0.083840768	Eh


Total enthalpy	-1046.86816338	Eh
Final Gibbs free energy	-1046.93199038	Eh

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