/YGG YGG-H_tt_058_OptFreq

Title:	/YGG YGG-H_tt_058_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303540
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_058_OptFreq
N	-1.751624	2.479388	2.379209
H	-1.988241	3.221438	1.743728
C	-2.316040	2.493097	3.710577
C	-3.575052	1.656383	3.885943
H	-1.588344	2.123352	4.430629
H	-2.563746	3.519546	3.982743
O	-4.000694	1.337606	4.958427
C	-1.167421	1.362701	1.902891
C	-0.746588	1.419265	0.430554
O	-0.976223	0.365692	2.575942
N	-0.040485	0.211278	0.061579
H	-0.096068	2.276296	0.257930
H	-1.629555	1.522087	-0.201513
H	-0.594044	-0.611352	-0.110317
C	1.243423	0.049634	0.399942
C	1.839279	-1.355753	0.194552
O	1.974552	0.943904	0.804600
H	1.718720	-1.636935	-0.851737
O	-4.173853	1.350884	2.718540
H	-4.970340	0.848594	2.936981
N	3.299209	-1.159268	0.465752
H	3.898916	-1.376278	-0.324843
H	3.362554	-0.143395	0.713555
H	3.574051	-1.714624	1.288107
C	1.246586	-2.445111	1.125017
H	1.358595	-3.413589	0.635384
H	0.177444	-2.256212	1.231895
C	1.916715	-2.473328	2.476719
C	1.581023	-1.555679	3.472238
C	2.943202	-3.388699	2.729052
C	2.254410	-1.551863	4.683105
H	0.774821	-0.849457	3.308159
C	3.627149	-3.389207	3.934527
H	3.195788	-4.136548	1.982025
C	3.282826	-2.464863	4.918537
H	1.973846	-0.841662	5.453884
H	4.411718	-4.107130	4.136986
O	3.977059	-2.507520	6.077617
H	3.638674	-1.858108	6.699569

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	1.446131
N1	C8	1.347279
N1	H2	1.005217
C3	C4	1.521826
C3	H6	1.090427
C3	H5	1.088452
C4	O19	1.347116
C4	O7	1.197085
C8	C9	1.532343
C8	O10	1.218024
C9	N11	1.447051
C9	H13	1.090739
C9	H12	1.089714
N11	C15	1.337549
N11	H14	1.006328
C15	C16	1.540241
C15	O17	1.223935
C16	C25	1.550403
C16	N21	1.497849
C16	H18	1.090100
O19	H20	0.966645
N21	H23	1.047577
N21	H24	1.029673
N21	H22	1.015767
C25	C28	1.508962
C25	H26	1.090979
C25	H27	1.090949
C28	C30	1.398303
C28	C29	1.394929
C29	C31	1.385519
C29	H32	1.084266
C30	C33	1.385985
C30	H34	1.086797
C31	C35	1.395219
C31	H36	1.084989
C33	C35	1.393286
C33	H37	1.082567
C35	O38	1.351756
O38	H39	0.960763

Total SCF energy

	Value	Units
Total Energy	-1047.14274325	Eh
Nuclear Repulsion	1714.50853260	Eh
Electronic Energy	-2761.65127586	Eh
One Electron Energy	-4813.82651704	Eh
Two Electron Energy	2052.17524118	Eh
Potential Energy	-2090.03640555	Eh
Kinetic Energy	1042.89366230	Eh
Virial Ratio	2.00407432
Dispersion correction	-0.081939573	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.23886	-4.36429	1.87457
y	-2.85776	2.68032	-0.17744
z	-8.22535	4.46115	-3.76420
μ [Debye]			10.69813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14274325	Eh
Final Single Point Energy	-1047.22468296
Nuclear Repulsion	1714.5085326	Eh
Zero point vibrational energy	0.32367144	Eh
Dispersion correction	-0.081939573	Eh


Total enthalpy	-1046.87941665	Eh
Final Gibbs free energy	-1046.94884884	Eh

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