/YGG YGG-H_tc_062_OptFreq

Title:	/YGG YGG-H_tc_062_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303618
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_062_OptFreq
N	-1.350238	1.653314	-2.982712
H	-1.167478	1.551311	-3.969302
C	-2.087293	2.819434	-2.554735
C	-1.175985	3.983796	-2.183519
H	-2.756200	3.131289	-3.355926
H	-2.724465	2.597805	-1.696290
O	0.012230	3.896313	-2.044697
C	-0.619368	0.845592	-2.199446
C	-0.753607	1.012025	-0.677219
O	0.108477	-0.024061	-2.679581
N	-0.032018	-0.056731	-0.020709
H	-1.800786	0.989727	-0.375989
H	-0.325257	1.971092	-0.388834
H	-0.455358	-0.966377	-0.107076
C	1.323784	-0.026189	-0.141299
C	2.025122	-1.370639	-0.368014
O	1.981800	0.987023	-0.224575
H	1.336643	-2.215897	-0.346516
O	-1.888923	5.100714	-2.009458
H	-1.285760	5.812418	-1.754319
N	2.465606	-1.224200	-1.803258
H	3.112035	-0.433325	-1.854702
H	2.947107	-2.065183	-2.124020
H	1.639118	-0.977129	-2.380750
C	3.238433	-1.619108	0.522898
H	2.871386	-1.826121	1.530210
H	3.822523	-0.697932	0.575382
C	4.073104	-2.761494	-0.005437
C	5.248728	-2.515751	-0.716914
C	3.660471	-4.083509	0.148721
C	5.989635	-3.550621	-1.264409
H	5.610062	-1.496975	-0.823908
C	4.391958	-5.130836	-0.390891
H	2.762111	-4.308276	0.715594
C	5.561051	-4.866507	-1.103080
H	6.909100	-3.360107	-1.803366
H	4.061843	-6.154529	-0.249120
O	6.322717	-5.839365	-1.655258
H	5.963974	-6.707007	-1.452354

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	1.444386
N1	C8	1.341675
N1	H2	1.008546
C3	C4	1.524474
C3	H6	1.091804
C3	H5	1.089310
C4	O19	1.336444
C4	O7	1.199491
C8	C9	1.537171
C8	O10	1.231497
C9	N11	1.447044
C9	H12	1.089872
C9	H13	1.089247
N11	C15	1.361497
N11	H14	1.007041
C15	C16	1.533239
C15	O17	1.210999
C16	C25	1.525642
C16	N21	1.508442
C16	H18	1.090379
O19	H20	0.967173
N21	H24	1.038086
N21	H22	1.022742
N21	H23	1.020776
C25	C28	1.510251
C25	H27	1.092008
C25	H26	1.091904
C28	C29	1.395952
C28	C30	1.393468
C29	C31	1.385514
C29	H32	1.086239
C30	C33	1.386776
C30	H34	1.085779
C31	C35	1.393294
C31	H36	1.082675
C33	C35	1.394224
C33	H37	1.084907
C35	O38	1.353325
O38	H39	0.960557

Total SCF energy

	Value	Units
Total Energy	-1047.13994495	Eh
Nuclear Repulsion	1652.81797309	Eh
Electronic Energy	-2699.95791805	Eh
One Electron Energy	-4690.36429726	Eh
Two Electron Energy	1990.40637922	Eh
Potential Energy	-2089.13064689	Eh
Kinetic Energy	1041.99070194	Eh
Virial Ratio	2.00494174
Dispersion correction	-0.082242609	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13699	-0.70261	-1.83960
y	-5.47515	4.66232	-0.81283
z	1.63822	-2.10493	-0.46671
μ [Debye]			5.24784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13994495	Eh
Final Single Point Energy	-1047.22691837
Nuclear Repulsion	1652.81797309	Eh
Zero point vibrational energy	0.32446301	Eh
Dispersion correction	-0.082242609	Eh


Total enthalpy	-1046.87947305	Eh
Final Gibbs free energy	-1046.94378149	Eh

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