/YGG YGG-H_tt_051_OptFreq

Title:	/YGG YGG-H_tt_051_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303547
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_051_OptFreq
N	-0.921350	2.545842	2.412538
H	-0.948481	3.337156	1.792870
C	-0.649436	2.772784	3.818658
C	0.825703	2.627155	4.170457
H	-0.964720	3.782471	4.084132
H	-1.201567	2.065315	4.432999
O	1.234579	2.250933	5.232111
C	-0.666128	1.324685	1.902920
C	-0.747000	1.172603	0.381345
O	-0.384488	0.364807	2.600028
N	0.006602	-0.004555	-0.010704
H	-0.337515	2.044736	-0.126418
H	-1.786198	1.047904	0.076734
H	-0.443947	-0.894330	0.127509
C	1.344676	0.031888	0.045020
C	2.083742	-1.316957	0.001647
O	2.006564	1.060215	0.097976
H	1.761520	-1.877136	-0.875958
O	1.627376	3.002350	3.153755
H	2.538936	2.924238	3.463508
N	3.517430	-0.923853	-0.182530
H	3.926923	-1.249083	-1.053338
H	3.483366	0.122446	-0.154335
H	4.070214	-1.249966	0.622825
C	1.909541	-2.168957	1.287953
H	2.053780	-3.217445	1.022688
H	0.880040	-2.055524	1.630680
C	2.872439	-1.779547	2.384040
C	2.599189	-0.714229	3.248524
C	4.081843	-2.459031	2.529696
C	3.505720	-0.336493	4.220112
H	1.649047	-0.199365	3.180276
C	5.008134	-2.081224	3.495977
H	4.298232	-3.323074	1.906419
C	4.721529	-1.013964	4.342542
H	3.273971	0.465394	4.911393
H	5.937044	-2.630953	3.603665
O	5.568893	-0.592178	5.307922
H	6.346765	-1.154511	5.347988

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	1.450039
N1	C8	1.347618
N1	H2	1.005436
C3	C4	1.523485
C3	H5	1.090572
C3	H6	1.087555
C4	O19	1.348011
C4	O7	1.198262
C8	C9	1.531293
C8	O10	1.219281
C9	N11	1.451661
C9	H13	1.090078
C9	H12	1.089090
N11	C15	1.339730
N11	H14	1.006875
C15	C16	1.538663
C15	O17	1.224074
C16	C25	1.552686
C16	N21	1.497970
C16	H18	1.089871
O19	H20	0.965914
N21	H23	1.047233
N21	H24	1.029814
N21	H22	1.015759
C25	C28	1.510040
C25	H26	1.091099
C25	H27	1.090963
C28	C29	1.398893
C28	C30	1.394838
C29	C31	1.381472
C29	H32	1.082826
C30	C33	1.390846
C30	H34	1.087138
C31	C35	1.397193
C31	H36	1.083790
C33	C35	1.392070
C33	H37	1.084745
C35	O38	1.351994
O38	H39	0.960681

Total SCF energy

	Value	Units
Total Energy	-1047.13458627	Eh
Nuclear Repulsion	1798.34982964	Eh
Electronic Energy	-2845.48441591	Eh
One Electron Energy	-4981.47531008	Eh
Two Electron Energy	2135.99089418	Eh
Potential Energy	-2089.13131978	Eh
Kinetic Energy	1041.99673351	Eh
Virial Ratio	2.00493078
Dispersion correction	-0.085090615	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76000	0.03601	0.79601
y	-5.88120	4.49933	-1.38187
z	-8.52938	4.42310	-4.10628
μ [Debye]			11.19682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13458627	Eh
Final Single Point Energy	-1047.2251392
Nuclear Repulsion	1798.34982964	Eh
Zero point vibrational energy	0.32404123	Eh
Dispersion correction	-0.085090615	Eh


Total enthalpy	-1046.87807538	Eh
Final Gibbs free energy	-1046.94157949	Eh

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