/YGG YGG-H_tc_075_OptFreq

Title:	/YGG YGG-H_tc_075_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303605
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_075_OptFreq
N	-1.129218	1.450410	-2.423555
H	-1.809642	1.497006	-3.166546
C	0.267608	1.467365	-2.783713
C	0.728256	0.142111	-3.374718
H	0.440299	2.233488	-3.544825
H	0.897366	1.709137	-1.932075
O	1.694212	-0.496696	-3.006261
C	-1.682079	1.294437	-1.181485
C	-0.744942	1.187215	0.025092
O	-2.880787	1.247250	-1.025734
N	0.076034	-0.016760	-0.023966
H	-1.385102	1.171908	0.904924
H	-0.072805	2.041716	0.091056
H	-0.392069	-0.908281	-0.031459
C	1.414883	0.019289	-0.032900
C	2.142182	-1.324749	-0.082777
O	2.088277	1.039609	-0.015606
H	1.581816	-2.076938	-0.637027
O	-0.050620	-0.252539	-4.372646
H	0.281043	-1.087472	-4.731266
N	3.379844	-1.034681	-0.866805
H	4.073343	-1.773156	-0.727967
H	3.122384	-0.914056	-1.854969
H	3.731542	-0.128710	-0.533584
C	2.524581	-1.832756	1.314310
H	1.604618	-2.121252	1.826934
H	2.963698	-1.007986	1.880968
C	3.491277	-2.988873	1.225823
C	4.839000	-2.815905	1.527422
C	3.066224	-4.246313	0.786464
C	5.745753	-3.861739	1.396732
H	5.191861	-1.857433	1.896349
C	3.954780	-5.295121	0.651092
H	2.017057	-4.415909	0.563558
C	5.304808	-5.105962	0.956976
H	6.789473	-3.710656	1.650573
H	3.625364	-6.273311	0.324274
O	6.124265	-6.170584	0.807178
H	7.019160	-5.953180	1.080945

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	1.442610
N1	C8	1.368474
N1	H2	1.008555
C3	C4	1.522426
C3	H5	1.093644
C3	H6	1.086433
C4	O19	1.325993
C4	O7	1.215280
C8	C9	1.531519
C8	O10	1.209705
C9	N11	1.458069
C9	H13	1.089170
C9	H12	1.088184
N11	C15	1.339364
N11	H14	1.006969
C15	C16	1.529016
C15	O17	1.222625
C16	C25	1.534976
C16	N21	1.493535
C16	H18	1.089491
O19	H20	0.967327
N21	H23	1.028253
N21	H24	1.027381
N21	H22	1.022527
C25	C28	1.509615
C25	H27	1.092781
C25	H26	1.091946
C28	C30	1.398164
C28	C29	1.391847
C29	C31	1.390342
C29	H32	1.085950
C30	C33	1.381251
C30	H34	1.085910
C31	C35	1.391369
C31	H36	1.084718
C33	C35	1.397112
C33	H37	1.082673
C35	O38	1.351802
O38	H39	0.960755

Total SCF energy

	Value	Units
Total Energy	-1047.13875428	Eh
Nuclear Repulsion	1700.26327309	Eh
Electronic Energy	-2747.40202737	Eh
One Electron Energy	-4783.87631428	Eh
Two Electron Energy	2036.47428691	Eh
Potential Energy	-2089.12758154	Eh
Kinetic Energy	1041.98882726	Eh
Virial Ratio	2.00494240
Dispersion correction	-0.083321951	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.41828	-3.46034	1.95793
y	-0.81814	0.43554	-0.38260
z	3.10316	-3.93266	-0.82950
μ [Debye]			5.49167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13875428	Eh
Final Single Point Energy	-1047.22722322
Nuclear Repulsion	1700.26327309	Eh
Zero point vibrational energy	0.32473482	Eh
Dispersion correction	-0.083321951	Eh


Total enthalpy	-1046.87911408	Eh
Final Gibbs free energy	-1046.94310599	Eh

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