/YGG YGG-H_tc_055_OptFreq

Title:	/YGG YGG-H_tc_055_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303625
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_055_OptFreq
N	-0.503132	1.714978	-2.817775
H	-0.845373	1.531345	-3.748917
C	0.807923	2.278358	-2.695689
C	1.945334	1.265597	-2.781160
H	0.953305	3.026624	-3.479901
H	0.927953	2.798196	-1.742548
O	1.793296	0.068817	-2.853433
C	-1.269336	1.127242	-1.846593
C	-0.804150	1.183277	-0.388209
O	-2.282652	0.526018	-2.122981
N	-0.048594	-0.034432	-0.132053
H	-1.698581	1.200396	0.230945
H	-0.175336	2.032591	-0.136083
H	-0.543620	-0.909749	-0.201186
C	1.279247	-0.042556	-0.032140
C	1.963871	-1.413527	-0.089347
O	1.988875	0.954439	0.058939
H	1.385976	-2.116610	-0.688317
O	3.181635	1.766587	-2.735721
H	3.185744	2.726238	-2.642268
N	3.234601	-1.131611	-0.837917
H	2.996887	-0.873432	-1.814620
H	3.648012	-0.292378	-0.415125
H	3.887695	-1.911035	-0.808537
C	2.252723	-1.982560	1.301124
H	2.879412	-1.276463	1.852328
H	2.811823	-2.916968	1.193467
C	0.955618	-2.217308	2.036786
C	0.158359	-3.317189	1.735380
C	0.494954	-1.297199	2.977067
C	-1.073479	-3.497127	2.348626
H	0.501222	-4.059618	1.020564
C	-0.728906	-1.464083	3.599879
H	1.103332	-0.434673	3.229401
C	-1.521648	-2.566699	3.284127
H	-1.679048	-4.364946	2.109929
H	-1.085118	-0.756965	4.338278
O	-2.710665	-2.677901	3.921599
H	-3.162902	-3.482681	3.656160

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	1.432190
N1	C8	1.369561
N1	H2	1.008898
C3	C4	1.525350
C3	H5	1.093630
C3	H6	1.092299
C4	O19	1.334727
C4	O7	1.208562
C8	C9	1.531803
C8	O10	1.210235
C9	N11	1.455780
C9	H12	1.087958
C9	H13	1.086420
N11	C15	1.331619
N11	H14	1.007973
C15	C16	1.533475
C15	O17	1.227137
C16	C25	1.529916
C16	N21	1.501529
C16	H18	1.089520
O19	H20	0.964199
N21	H22	1.037841
N21	H23	1.026632
N21	H24	1.017299
C25	C28	1.509565
C25	H27	1.094213
C25	H26	1.093224
C28	C30	1.393894
C28	C29	1.391476
C29	C31	1.387758
C29	H32	1.086148
C30	C33	1.383321
C30	H34	1.085241
C31	C35	1.393454
C31	H36	1.084804
C33	C35	1.394239
C33	H37	1.082652
C35	O38	1.353698
O38	H39	0.960545

Total SCF energy

	Value	Units
Total Energy	-1047.13011314	Eh
Nuclear Repulsion	1782.97535914	Eh
Electronic Energy	-2830.10547228	Eh
One Electron Energy	-4949.79795021	Eh
Two Electron Energy	2119.69247794	Eh
Potential Energy	-2089.11867597	Eh
Kinetic Energy	1041.98856284	Eh
Virial Ratio	2.00493436
Dispersion correction	-0.085899001	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.30132	-3.23018	3.07114
y	-1.66786	1.77096	0.10310
z	1.60121	-2.85566	-1.25445
μ [Debye]			8.43638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13011314	Eh
Final Single Point Energy	-1047.22136458
Nuclear Repulsion	1782.97535914	Eh
Zero point vibrational energy	0.32449492	Eh
Dispersion correction	-0.085899001	Eh


Total enthalpy	-1046.87384046	Eh
Final Gibbs free energy	-1046.93723841	Eh

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