/YGG YGG-H_tt_032_OptFreq

Title:	/YGG YGG-H_tt_032_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303566
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_032_OptFreq
N	0.538874	2.052957	-2.340536
H	1.174733	2.310231	-1.603266
C	1.035238	1.957590	-3.684254
C	1.772486	0.655706	-3.950854
H	0.210710	2.027581	-4.392865
H	1.724379	2.777200	-3.897419
O	2.148329	-0.129249	-3.100410
C	-0.579238	1.349882	-2.001300
C	-0.797179	1.174104	-0.498078
O	-1.292422	0.803029	-2.815354
N	-0.080437	-0.048760	-0.141822
H	-1.856897	1.037740	-0.301335
H	-0.410708	2.002117	0.093397
H	-0.555318	-0.927274	-0.271703
C	1.246934	-0.046360	-0.012501
C	1.956452	-1.404848	-0.057407
O	1.940158	0.959146	0.102775
H	1.423885	-2.108320	-0.696641
O	1.991038	0.478928	-5.243932
H	2.472125	-0.348113	-5.382399
N	3.255092	-1.076655	-0.734114
H	3.940775	-1.823119	-0.649524
H	3.070725	-0.844933	-1.725044
H	3.593610	-0.211124	-0.294506
C	2.191860	-1.996455	1.333818
H	2.755545	-1.278602	1.935573
H	2.798200	-2.902203	1.235145
C	0.871012	-2.312105	1.992677
C	0.318347	-1.444484	2.933208
C	0.149687	-3.444327	1.626521
C	-0.920808	-1.694880	3.494722
H	0.866391	-0.558131	3.235946
C	-1.096215	-3.708065	2.177810
H	0.565439	-4.147639	0.910767
C	-1.635681	-2.830328	3.116036
H	-1.348053	-1.028776	4.233540
H	-1.641183	-4.601030	1.890571
O	-2.842794	-3.025300	3.697188
H	-3.233689	-3.849656	3.396799

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	1.435636
N1	C8	1.363661
N1	H2	1.007012
C3	C4	1.519708
C3	H6	1.091840
C3	H5	1.089438
C4	O19	1.323279
C4	O7	1.216827
C8	C9	1.529076
C8	O10	1.212585
C9	N11	1.461518
C9	H13	1.088489
C9	H12	1.086419
N11	C15	1.333658
N11	H14	1.007059
C15	C16	1.533272
C15	O17	1.226740
C16	C25	1.530007
C16	N21	1.500703
C16	H18	1.089551
O19	H20	0.966755
N21	H23	1.034228
N21	H24	1.028102
N21	H22	1.017116
C25	C28	1.509427
C25	H27	1.094424
C25	H26	1.093235
C28	C29	1.393845
C28	C30	1.391512
C29	C31	1.383294
C29	H32	1.085184
C30	C33	1.387714
C30	H34	1.086187
C31	C35	1.394162
C31	H36	1.082629
C33	C35	1.393454
C33	H37	1.084842
C35	O38	1.353837
O38	H39	0.960518

Total SCF energy

	Value	Units
Total Energy	-1047.14399362	Eh
Nuclear Repulsion	1751.97546018	Eh
Electronic Energy	-2799.11945380	Eh
One Electron Energy	-4888.02801644	Eh
Two Electron Energy	2088.90856264	Eh
Potential Energy	-2089.15048602	Eh
Kinetic Energy	1042.00649241	Eh
Virial Ratio	2.00493039
Dispersion correction	-0.083795430	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.87174	-2.83867	3.03307
y	-3.19956	2.09825	-1.10131
z	2.73873	-3.66556	-0.92683
μ [Debye]			8.53356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14399362	Eh
Final Single Point Energy	-1047.2336823
Nuclear Repulsion	1751.97546018	Eh
Zero point vibrational energy	0.32453142	Eh
Dispersion correction	-0.083795430	Eh


Total enthalpy	-1046.8854629	Eh
Final Gibbs free energy	-1046.94918337	Eh

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