/YGG YGG-H_tc_078_OptFreq

Title:	/YGG YGG-H_tc_078_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303602
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_tc_078_OptFreq
N	-3.186777	1.439619	1.227095
H	-4.081521	1.007606	1.400113
C	-2.972241	2.774042	1.715085
C	-2.681457	2.838334	3.208611
H	-2.153121	3.264308	1.187531
H	-3.855432	3.385842	1.522254
O	-2.583124	1.889277	3.943403
C	-2.250422	0.583787	0.756573
C	-0.833318	1.124583	0.547406
O	-2.505843	-0.572434	0.479894
N	-0.021506	-0.017014	0.186576
H	-0.448584	1.580902	1.462213
H	-0.827686	1.879191	-0.243083
H	-0.530397	-0.895108	0.227869
C	1.299122	0.015663	0.133378
C	2.026351	-1.340463	0.072394
O	2.002396	1.025581	0.149950
H	1.487157	-2.072923	-0.526310
O	-2.547981	4.104556	3.604825
H	-2.386377	4.117140	4.558251
N	3.321642	-0.992909	-0.610791
H	4.110607	-1.523676	-0.247259
H	3.283555	-1.102498	-1.622676
H	3.414479	0.027843	-0.388173
C	2.330310	-1.876062	1.489105
H	3.131049	-1.266447	1.919372
H	2.692414	-2.904091	1.404009
C	1.105817	-1.776926	2.359159
C	0.918911	-0.648621	3.149712
C	0.063989	-2.697653	2.248426
C	-0.297477	-0.404225	3.767127
H	1.724730	0.069570	3.265218
C	-1.157862	-2.464672	2.854804
H	0.196008	-3.599467	1.657758
C	-1.357823	-1.291659	3.583865
H	-0.436043	0.479292	4.377983
H	-1.981271	-3.158284	2.744314
O	-2.587935	-1.061122	4.089172
H	-2.664807	-0.131835	4.337714

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	1.436957
N1	C8	1.352997
N1	H2	1.008532
C3	C4	1.522928
C3	H6	1.091563
C3	H5	1.090702
C4	O19	1.333461
C4	O7	1.204283
C8	C9	1.531142
C8	O10	1.215993
C9	N11	1.446541
C9	H13	1.092858
C9	H12	1.092300
N11	C15	1.322103
N11	H14	1.015738
C15	C16	1.540019
C15	O17	1.230773
C16	C25	1.544774
C16	N21	1.505096
C16	H18	1.088887
O19	H20	0.967107
N21	H24	1.048862
N21	H23	1.018514
N21	H22	1.018005
C25	C28	1.505392
C25	H26	1.094506
C25	H27	1.093254
C28	C30	1.394778
C28	C29	1.390317
C29	C31	1.385832
C29	H32	1.085580
C30	C33	1.383797
C30	H34	1.086088
C31	C35	1.394797
C31	H36	1.083027
C33	C35	1.395519
C33	H37	1.082270
C35	O38	1.349688
O38	H39	0.965016

Total SCF energy

	Value	Units
Total Energy	-1047.13763701	Eh
Nuclear Repulsion	1791.46578422	Eh
Electronic Energy	-2838.60342123	Eh
One Electron Energy	-4968.02408094	Eh
Two Electron Energy	2129.42065971	Eh
Potential Energy	-2090.03572909	Eh
Kinetic Energy	1042.89809207	Eh
Virial Ratio	2.00406516
Dispersion correction	-0.087630679	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.53918	-6.86895	3.67024
y	-2.38819	2.53651	0.14832
z	-5.71483	3.00019	-2.71464
μ [Debye]			11.60962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13763701	Eh
Final Single Point Energy	-1047.22605213
Nuclear Repulsion	1791.46578422	Eh
Zero point vibrational energy	0.32420917	Eh
Dispersion correction	-0.087630679	Eh


Total enthalpy	-1046.87733543	Eh
Final Gibbs free energy	-1046.94618559	Eh

Report data

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