/YGG YGG-H_ct_029_OptFreq

Title:	/YGG YGG-H_ct_029_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303980
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_ct_029_OptFreq
N	-0.245952	1.687452	-2.232253
H	0.547346	1.776304	-1.618606
C	-0.348377	2.623882	-3.325354
C	0.643158	2.335355	-4.437739
H	-1.354450	2.578054	-3.741194
H	-0.180625	3.640267	-2.966286
O	1.473458	1.464548	-4.414340
C	-0.940448	0.519309	-2.281554
C	-0.780317	-0.444759	-1.098925
O	-1.709237	0.222749	-3.168157
N	0.017032	0.059182	0.029513
H	-0.338767	-1.350358	-1.515245
H	-1.788979	-0.681187	-0.759578
H	-0.254391	1.003683	0.277145
C	1.407285	-0.032044	0.026041
C	2.032923	-1.418819	0.240418
O	2.138690	0.924125	0.030766
H	2.616928	-1.305049	1.155095
O	0.482545	3.192917	-5.448297
H	1.135180	2.986290	-6.130789
N	0.963327	-2.440361	0.535285
H	0.698402	-2.900590	-0.349695
H	1.292882	-3.156204	1.180799
H	0.143867	-1.969488	0.930636
C	2.930358	-1.914818	-0.903938
H	3.534368	-2.748278	-0.536760
H	3.614536	-1.098166	-1.135824
C	2.120636	-2.322072	-2.107226
C	1.635058	-3.623371	-2.237683
C	1.773178	-1.383228	-3.082907
C	0.799589	-3.978441	-3.292793
H	1.950211	-4.396588	-1.539917
C	0.950691	-1.723629	-4.137965
H	2.147253	-0.367075	-3.030249
C	0.451563	-3.024139	-4.245370
H	0.445626	-4.999484	-3.386629
H	0.684913	-0.989830	-4.886483
O	-0.347033	-3.291952	-5.299948
H	-0.616493	-4.214070	-5.302089

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	1.443004
N1	C8	1.359895
N1	H2	1.006866
C3	C4	1.517824
C3	H6	1.090921
C3	H5	1.089590
C4	O19	1.335079
C4	O7	1.203433
C8	C9	1.534171
C8	O10	1.210392
C9	N11	1.470746
C9	H13	1.090162
C9	H12	1.090137
N11	C15	1.393247
N11	H14	1.013447
C15	C16	1.536400
C15	O17	1.203842
C16	C25	1.536540
C16	N21	1.508155
C16	H18	1.091164
O19	H20	0.966655
N21	H22	1.032078
N21	H24	1.024470
N21	H23	1.018688
C25	C28	1.506455
C25	H26	1.092842
C25	H27	1.090317
C28	C30	1.397894
C28	C29	1.395057
C29	C31	1.391884
C29	H32	1.088147
C30	C33	1.380400
C30	H34	1.084100
C31	C35	1.392558
C31	H36	1.084723
C33	C35	1.397137
C33	H37	1.081378
C35	O38	1.349672
O38	H39	0.960685

Total SCF energy

	Value	Units
Total Energy	-1047.10951290	Eh
Nuclear Repulsion	1820.92322350	Eh
Electronic Energy	-2868.03273640	Eh
One Electron Energy	-5025.45018445	Eh
Two Electron Energy	2157.41744805	Eh
Potential Energy	-2089.99280847	Eh
Kinetic Energy	1042.88329556	Eh
Virial Ratio	2.00405244
Dispersion correction	-0.088265294	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.42333	-1.05466	0.36866
y	-7.82832	5.28339	-2.54492
z	9.72264	-5.84651	3.87612
μ [Debye]			11.82329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1095129	Eh
Final Single Point Energy	-1047.19773592
Nuclear Repulsion	1820.9232235	Eh
Zero point vibrational energy	0.32415999	Eh
Dispersion correction	-0.088265294	Eh


Total enthalpy	-1046.85229517	Eh
Final Gibbs free energy	-1046.92001478	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License