/YGG YGG-H_cc_022_OptFreq

Title:	/YGG YGG-H_cc_022_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304134
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_cc_022_OptFreq
N	-1.523437	-0.977778	-2.584581
H	-2.304687	-0.798112	-3.197841
C	-0.486141	-1.874859	-3.043212
C	0.887331	-1.214443	-3.136261
H	-0.386180	-2.770290	-2.429453
H	-0.739679	-2.216684	-4.049043
O	1.910426	-1.836600	-2.965374
C	-1.787907	-0.643151	-1.271192
C	-0.756240	-1.014340	-0.196854
O	-2.770355	-0.011908	-0.970695
N	0.254365	0.032257	-0.141492
H	-0.288585	-1.977742	-0.383602
H	-1.306060	-1.073801	0.742350
H	-0.083858	0.984907	-0.119396
C	1.597004	-0.069685	-0.187520
C	2.246768	-1.453245	-0.060926
O	2.327909	0.901503	-0.289122
H	1.695636	-2.219862	-0.594636
O	0.912572	0.080818	-3.410054
H	0.011255	0.432905	-3.433665
N	3.553010	-1.289599	-0.767906
H	4.288740	-1.870740	-0.368959
H	3.414108	-1.476400	-1.769638
H	3.801642	-0.293050	-0.644931
C	2.450979	-1.865328	1.415019
H	2.565712	-2.950723	1.446670
H	1.530692	-1.630190	1.953892
C	3.647560	-1.212046	2.060068
C	4.861519	-1.899428	2.127270
C	3.595513	0.086574	2.560266
C	5.996260	-1.310897	2.659922
H	4.917755	-2.931129	1.788124
C	4.720556	0.687325	3.101899
H	2.666196	0.643877	2.533410
C	5.928267	-0.007824	3.148885
H	6.933518	-1.848877	2.723858
H	4.659967	1.697424	3.492725
O	7.062032	0.521096	3.662597
H	6.901868	1.408070	3.995025

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	1.446057
N1	C8	1.380909
N1	H2	1.009316
C3	C4	1.526837
C3	H6	1.092164
C3	H5	1.090178
C4	O19	1.324123
C4	O7	1.209547
C8	C9	1.535031
C8	O10	1.205807
C9	N11	1.455937
C9	H13	1.089927
C9	H12	1.087069
N11	C15	1.347290
N11	H14	1.011150
C15	C16	1.533772
C15	O17	1.219734
C16	C25	1.545939
C16	N21	1.494279
C16	H18	1.084571
O19	H20	0.967933
N21	H24	1.034433
N21	H23	1.028424
N21	H22	1.018912
C25	C28	1.508201
C25	H27	1.092063
C25	H26	1.091901
C28	C29	1.396677
C28	C30	1.392595
C29	C31	1.384819
C29	H32	1.087469
C30	C33	1.385637
C30	H34	1.083946
C31	C35	1.393452
C31	H36	1.082572
C33	C35	1.394276
C33	H37	1.084765
C35	O38	1.352435
O38	H39	0.960668

Total SCF energy

	Value	Units
Total Energy	-1047.12084329	Eh
Nuclear Repulsion	1749.55919492	Eh
Electronic Energy	-2796.68003821	Eh
One Electron Energy	-4881.72044814	Eh
Two Electron Energy	2085.04040993	Eh
Potential Energy	-2089.09149921	Eh
Kinetic Energy	1041.97065592	Eh
Virial Ratio	2.00494274
Dispersion correction	-0.086284361	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.72069	-1.14688	-0.42619
y	-6.42379	5.06821	-1.35558
z	1.53544	-2.72852	-1.19308
μ [Debye]			4.71617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12084329	Eh
Final Single Point Energy	-1047.21274311
Nuclear Repulsion	1749.55919492	Eh
Zero point vibrational energy	0.32457487	Eh
Dispersion correction	-0.086284361	Eh


Total enthalpy	-1046.864778	Eh
Final Gibbs free energy	-1046.92821703	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License