/YGG YGG-H_cc_088_OptFreq

Title:	/YGG YGG-H_cc_088_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304071
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_088_OptFreq
N	-2.736954	0.048244	1.678687
H	-3.659391	0.458726	1.637428
C	-1.853265	0.498865	2.735646
C	-2.020050	-0.210694	4.080671
H	-0.810229	0.353991	2.456865
H	-1.985112	1.565810	2.918972
O	-1.454342	0.191720	5.060174
C	-2.415526	-0.635963	0.530184
C	-0.986743	-1.170970	0.389822
O	-3.229307	-0.835313	-0.338324
N	-0.069104	-0.066087	0.109297
H	-1.024241	-1.874312	-0.440125
H	-0.685392	-1.684037	1.304404
H	-0.466392	0.856870	0.001744
C	1.265760	-0.055278	0.037268
C	2.096768	-1.362146	-0.060682
O	1.904869	0.990433	-0.045441
H	2.105065	-1.609139	-1.125023
O	-2.775774	-1.307945	4.096899
H	-3.179083	-1.440189	3.228701
N	3.490431	-0.894184	0.269253
H	4.201558	-1.318509	-0.321259
H	3.437627	0.141172	0.120343
H	3.712238	-1.084451	1.247956
C	1.748199	-2.606919	0.738569
H	2.558367	-3.328985	0.586549
H	0.879012	-3.067625	0.266947
C	1.480833	-2.408362	2.215158
C	1.039081	-3.511566	2.952316
C	1.565160	-1.180671	2.865330
C	0.631831	-3.382972	4.264663
H	0.978436	-4.484309	2.474590
C	1.164357	-1.036960	4.188895
H	1.914391	-0.283430	2.363450
C	0.653003	-2.129788	4.883035
H	0.256998	-4.232594	4.821297
H	1.215404	-0.069405	4.672192
O	0.172656	-2.039002	6.137661
H	-0.160511	-1.147402	6.297643

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	1.449527
N1	C8	1.374960
N1	H2	1.010489
C3	C4	1.529831
C3	H6	1.090580
C3	H5	1.089326
C4	O19	1.332420
C4	O7	1.200578
C8	C9	1.532108
C8	O10	1.206767
C9	N11	1.463394
C9	H13	1.091105
C9	H12	1.088535
N11	C15	1.336850
N11	H14	1.010572
C15	C16	1.551797
C15	O17	1.228337
C16	C25	1.519790
C16	N21	1.506699
C16	H18	1.092656
O19	H20	0.966392
N21	H23	1.047342
N21	H24	1.021401
N21	H22	1.017083
C25	C28	1.513679
C25	H26	1.095838
C25	H27	1.090946
C28	C29	1.398430
C28	C30	1.391783
C29	C31	1.380088
C29	H32	1.085416
C30	C33	1.390367
C30	H34	1.085766
C31	C35	1.397606
C31	H36	1.082681
C33	C35	1.391972
C33	H37	1.082749
C35	O38	1.346500
O38	H39	0.965166

Total SCF energy

	Value	Units
Total Energy	-1047.10167947	Eh
Nuclear Repulsion	1826.68638726	Eh
Electronic Energy	-2873.78806673	Eh
One Electron Energy	-5035.48060532	Eh
Two Electron Energy	2161.69253858	Eh
Potential Energy	-2089.96967388	Eh
Kinetic Energy	1042.86799441	Eh
Virial Ratio	2.00405966
Dispersion correction	-0.089184904	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.47951	-6.01860	3.46090
y	-2.94551	2.76772	-0.17778
z	-6.98654	3.94692	-3.03963
μ [Debye]			11.71678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10167947	Eh
Final Single Point Energy	-1047.19086463
Nuclear Repulsion	1826.68638726	Eh
Zero point vibrational energy	0.32450107	Eh
Dispersion correction	-0.089184904	Eh


Total enthalpy	-1046.8453235	Eh
Final Gibbs free energy	-1046.91233011	Eh

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