/YGG YGG-H_ct_100_OptFreq

Title:	/YGG YGG-H_ct_100_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303911
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_100_OptFreq
N	-2.885684	-2.274919	-0.015172
H	-3.333874	-1.801338	-0.782425
C	-3.502384	-3.511326	0.445239
C	-3.300497	-4.615108	-0.585960
H	-3.048777	-3.817477	1.382509
H	-4.569727	-3.347675	0.597843
O	-2.954314	-5.732839	-0.331917
C	-1.611289	-1.979810	0.244329
C	-0.973303	-0.934898	-0.652282
O	-0.958383	-2.578286	1.108624
N	-0.011974	-0.048956	-0.002775
H	-1.744194	-0.310969	-1.104635
H	-0.512510	-1.496645	-1.466634
H	-0.310560	0.916454	-0.017174
C	1.369472	-0.064480	-0.121420
C	2.193345	-1.328775	0.186526
O	1.988420	0.952934	-0.317717
H	3.114804	-0.916442	0.596957
O	-3.542864	-4.152262	-1.823412
H	-3.294479	-4.824565	-2.475923
N	1.563857	-2.129473	1.287933
H	2.055434	-3.012350	1.411757
H	1.629021	-1.619385	2.167462
H	0.500576	-2.330387	1.146504
C	2.599111	-2.194526	-1.014254
H	3.307677	-2.944634	-0.647593
H	3.171481	-1.536048	-1.669673
C	1.495212	-2.863366	-1.794164
C	0.837571	-3.991685	-1.302382
C	1.117991	-2.377237	-3.043720
C	-0.186702	-4.598331	-2.008236
H	1.135035	-4.435721	-0.357872
C	0.093297	-2.973388	-3.768108
H	1.629363	-1.517637	-3.463898
C	-0.562595	-4.083985	-3.246268
H	-0.682613	-5.480867	-1.623755
H	-0.181865	-2.582393	-4.742018
O	-1.576709	-4.717833	-3.901220
H	-1.674076	-4.368541	-4.791212

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	1.456365
N1	C8	1.333609
N1	H2	1.006891
C3	C4	1.523963
C3	H6	1.090546
C3	H5	1.085340
C4	O19	1.343226
C4	O7	1.197373
C8	C9	1.517491
C8	O10	1.237524
C9	N11	1.459762
C9	H13	1.091357
C9	H12	1.090038
N11	C15	1.386618
N11	H14	1.010632
C15	C16	1.540143
C15	O17	1.206963
C16	C25	1.534941
C16	N21	1.500157
C16	H18	1.089752
O19	H20	0.969256
N21	H24	1.091300
N21	H23	1.018826
N21	H22	1.018063
C25	C28	1.508045
C25	H26	1.095065
C25	H27	1.091226
C28	C29	1.395509
C28	C30	1.392841
C29	C31	1.383974
C29	H32	1.085243
C30	C33	1.389292
C30	H34	1.084879
C31	C35	1.392326
C31	H36	1.082877
C33	C35	1.391380
C33	H37	1.084939
C35	O38	1.363507
O38	H39	0.961026

Total SCF energy

	Value	Units
Total Energy	-1047.12232898	Eh
Nuclear Repulsion	1836.13440800	Eh
Electronic Energy	-2883.25673698	Eh
One Electron Energy	-5055.35468596	Eh
Two Electron Energy	2172.09794897	Eh
Potential Energy	-2089.11031728	Eh
Kinetic Energy	1041.98798830	Eh
Virial Ratio	2.00492745
Dispersion correction	-0.088287632	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.23927	-4.63339	0.60588
y	2.63491	-1.49873	1.13618
z	1.25734	-0.59804	0.65931
μ [Debye]			3.67700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12232898	Eh
Final Single Point Energy	-1047.21609111
Nuclear Repulsion	1836.134408	Eh
Zero point vibrational energy	0.32413618	Eh
Dispersion correction	-0.088287632	Eh


Total enthalpy	-1046.86948698	Eh
Final Gibbs free energy	-1046.93204241	Eh

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