/YGG YGG-H_ct_072_OptFreq

Title:	/YGG YGG-H_ct_072_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303938
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_072_OptFreq
N	-1.051083	-3.018980	-1.817810
H	-1.567091	-3.447844	-1.068867
C	-0.641096	-3.831535	-2.934957
C	0.836810	-4.220652	-2.843860
H	-1.250306	-4.736267	-2.965219
H	-0.795190	-3.288168	-3.870440
O	1.544142	-3.944814	-1.911099
C	-0.482535	-1.811013	-1.627012
C	-0.798810	-1.131105	-0.290157
O	0.261815	-1.305549	-2.454837
N	0.066166	-0.005649	-0.028861
H	-0.747783	-1.871865	0.512763
H	-1.828301	-0.771102	-0.316990
H	-0.327212	0.917874	-0.129271
C	1.418615	-0.022938	-0.157160
C	2.134419	-1.377932	-0.114589
O	2.087396	0.981362	-0.284298
H	1.457118	-2.225398	-0.114261
O	1.323017	-4.890391	-3.889159
H	0.660246	-5.039151	-4.572876
N	2.860529	-1.450234	-1.422112
H	3.374293	-2.326779	-1.505439
H	2.161778	-1.392896	-2.174389
H	3.517854	-0.667828	-1.475803
C	3.119411	-1.478804	1.082164
H	3.011500	-2.471086	1.521216
H	2.809218	-0.755948	1.837231
C	4.565897	-1.258725	0.704008
C	5.395159	-2.348831	0.453604
C	5.092197	0.026513	0.546079
C	6.713656	-2.174153	0.052313
H	5.017574	-3.357933	0.591111
C	6.403414	0.214654	0.146020
H	4.465220	0.889404	0.736400
C	7.221692	-0.887505	-0.102833
H	7.347615	-3.036545	-0.125068
H	6.816493	1.209136	0.033102
O	8.496500	-0.639127	-0.486916
H	8.983030	-1.460580	-0.591648

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	1.440955
N1	C8	1.348642
N1	H2	1.005537
C3	C4	1.530986
C3	H6	1.092758
C3	H5	1.091143
C4	O19	1.333266
C4	O7	1.202684
C8	C9	1.532803
C8	O10	1.222639
C9	N11	1.443298
C9	H12	1.093622
C9	H13	1.090951
N11	C15	1.358631
N11	H14	1.008823
C15	C16	1.533035
C15	O17	1.213281
C16	C25	1.553255
C16	N21	1.497358
C16	H18	1.084867
O19	H20	0.963776
N21	H23	1.028329
N21	H24	1.023288
N21	H22	1.019425
C25	C28	1.511211
C25	H26	1.090429
C25	H27	1.090352
C28	C30	1.397773
C28	C29	1.392375
C29	C31	1.389238
C29	H32	1.086170
C30	C33	1.383739
C30	H34	1.083468
C31	C35	1.391989
C31	H36	1.084937
C33	C35	1.395085
C33	H37	1.082765
C35	O38	1.354381
O38	H39	0.960451

Total SCF energy

	Value	Units
Total Energy	-1047.13589074	Eh
Nuclear Repulsion	1751.28299217	Eh
Electronic Energy	-2798.41888290	Eh
One Electron Energy	-4886.79922798	Eh
Two Electron Energy	2088.38034507	Eh
Potential Energy	-2089.13098230	Eh
Kinetic Energy	1041.99509156	Eh
Virial Ratio	2.00493361
Dispersion correction	-0.085906238	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.11356	1.07295	-3.04061
y	-3.41087	1.17129	-2.23958
z	2.20422	-3.08758	-0.88336
μ [Debye]			9.85790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13589074	Eh
Final Single Point Energy	-1047.22686916
Nuclear Repulsion	1751.28299217	Eh
Zero point vibrational energy	0.32479218	Eh
Dispersion correction	-0.085906238	Eh


Total enthalpy	-1046.87870897	Eh
Final Gibbs free energy	-1046.94220329	Eh

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