/YGG YGG-H_tt_086_OptFreq

Title:	/YGG YGG-H_tt_086_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303513
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_086_OptFreq
N	-3.227074	1.712981	-0.025855
H	-2.962987	2.686217	-0.077423
C	-4.645785	1.439580	-0.025427
C	-5.380177	2.759158	-0.104595
H	-4.933196	0.814186	-0.873779
H	-4.952868	0.910937	0.879903
O	-4.833290	3.829767	-0.158563
C	-2.319362	0.728445	0.005569
C	-0.859021	1.181735	-0.011869
O	-2.600944	-0.459050	0.050792
N	-0.051047	-0.019945	-0.031683
H	-0.638564	1.782228	0.873783
H	-0.656712	1.797797	-0.890531
H	-0.581205	-0.885562	0.019537
C	1.266119	0.007136	-0.000733
C	2.016984	-1.343078	0.003658
O	1.954668	1.032990	0.016064
H	1.723528	-1.942160	-0.857081
O	-6.702842	2.583451	-0.105887
H	-7.122666	3.452825	-0.159780
N	3.447991	-0.913952	-0.173200
H	4.057591	-1.283575	0.552759
H	3.833130	-1.155273	-1.082725
H	3.349551	0.143453	-0.090580
C	1.857182	-2.147389	1.300478
H	2.151035	-1.518402	2.145973
H	2.552012	-2.993015	1.258829
C	0.444807	-2.642259	1.491634
C	-0.347187	-2.161314	2.527728
C	-0.105355	-3.574506	0.609609
C	-1.657787	-2.587564	2.681774
H	0.059688	-1.440897	3.229699
C	-1.412788	-4.001911	0.744973
H	0.496932	-3.986642	-0.195059
C	-2.198178	-3.503119	1.783816
H	-2.262117	-2.202270	3.495900
H	-1.843068	-4.722847	0.061816
O	-3.471299	-3.951971	1.865844
H	-3.921733	-3.549464	2.612379

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	1.444815
N1	C8	1.339492
N1	H2	1.009747
C3	C4	1.512245
C3	H5	1.092439
C3	H6	1.092422
C4	O19	1.334285
C4	O7	1.203412
C8	C9	1.529174
C8	O10	1.221261
C9	N11	1.448188
C9	H12	1.092507
C9	H13	1.092020
N11	C15	1.317808
N11	H14	1.016358
C15	C16	1.544958
C15	O17	1.235621
C16	C25	1.534339
C16	N21	1.504397
C16	H18	1.088985
O19	H20	0.966937
N21	H24	1.065186
N21	H22	1.017472
N21	H23	1.016761
C25	C28	1.508721
C25	H27	1.095266
C25	H26	1.094000
C28	C30	1.396328
C28	C29	1.389983
C29	C31	1.386756
C29	H32	1.085040
C30	C33	1.382165
C30	H34	1.086322
C31	C35	1.391615
C31	H36	1.084651
C33	C35	1.394570
C33	H37	1.082402
C35	O38	1.352418
O38	H39	0.960321

Total SCF energy

	Value	Units
Total Energy	-1047.14027240	Eh
Nuclear Repulsion	1699.36495704	Eh
Electronic Energy	-2746.50522944	Eh
One Electron Energy	-4784.14009477	Eh
Two Electron Energy	2037.63486534	Eh
Potential Energy	-2089.12011079	Eh
Kinetic Energy	1041.97983838	Eh
Virial Ratio	2.00495253
Dispersion correction	-0.080790866	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.90582	-8.60179	4.30403
y	-4.86105	4.40392	-0.45712
z	0.70419	-1.13460	-0.43041
μ [Debye]			11.05577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1402724	Eh
Final Single Point Energy	-1047.22677449
Nuclear Repulsion	1699.36495704	Eh
Zero point vibrational energy	0.3225672	Eh
Dispersion correction	-0.080790866	Eh


Total enthalpy	-1046.88116354	Eh
Final Gibbs free energy	-1046.9459293	Eh

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