/YGG YGG-H_ct_102_OptFreq

Title:	/YGG YGG-H_ct_102_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303909
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_102_OptFreq
N	-2.816234	0.616635	-0.396850
H	-2.599725	0.685102	0.583958
C	-3.996649	1.331773	-0.879651
C	-5.267285	0.474993	-0.804977
H	-4.148413	2.211346	-0.260138
H	-3.813269	1.642909	-1.909319
O	-6.181161	0.749689	-0.085916
C	-2.184923	-0.302613	-1.153791
C	-0.960877	-0.967289	-0.519388
O	-2.545802	-0.608067	-2.279224
N	-0.008009	0.035304	-0.032876
H	-0.534659	-1.585566	-1.306433
H	-1.330047	-1.602535	0.295687
H	-0.330297	0.992395	-0.091198
C	1.361907	0.010595	-0.068609
C	2.166178	-1.292925	0.053481
O	2.020291	1.021250	-0.119678
H	2.904349	-1.094762	0.830527
O	-5.272378	-0.610838	-1.591240
H	-4.453595	-0.661824	-2.110456
N	1.352209	-2.473802	0.536603
H	1.970342	-3.200802	0.898058
H	0.699008	-2.214267	1.275114
H	0.834270	-2.872090	-0.259418
C	2.849219	-1.671863	-1.269701
H	3.525957	-2.513361	-1.096316
H	3.461928	-0.816765	-1.554491
C	1.816692	-1.996602	-2.317135
C	1.308123	-3.291401	-2.450222
C	1.251312	-0.981842	-3.090001
C	0.229130	-3.561115	-3.280575
H	1.784772	-4.119191	-1.928793
C	0.181576	-1.238680	-3.929428
H	1.647219	0.026302	-3.026367
C	-0.354438	-2.525651	-4.008216
H	-0.163969	-4.564329	-3.386585
H	-0.253506	-0.437039	-4.515344
O	-1.418712	-2.831932	-4.774894
H	-1.789382	-2.040769	-5.175311

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	1.462156
N1	C8	1.347787
N1	H2	1.006751
C3	C4	1.534329
C3	H6	1.091169
C3	H5	1.086498
C4	O19	1.340621
C4	O7	1.194854
C8	C9	1.530539
C8	O10	1.220711
C9	N11	1.466235
C9	H13	1.097347
C9	H12	1.087827
N11	C15	1.370605
N11	H14	1.011580
C15	C16	1.536529
C15	O17	1.207270
C16	C25	1.536538
C16	N21	1.513414
C16	H18	1.089938
O19	H20	0.970871
N21	H24	1.029827
N21	H22	1.020425
N21	H23	1.019524
C25	C28	1.506216
C25	H26	1.093689
C25	H27	1.089821
C28	C29	1.397447
C28	C30	1.395247
C29	C31	1.387969
C29	H32	1.088264
C30	C33	1.383813
C30	H34	1.084964
C31	C35	1.393628
C31	H36	1.082683
C33	C35	1.396357
C33	H37	1.084077
C35	O38	1.346953
O38	H39	0.961077

Total SCF energy

	Value	Units
Total Energy	-1047.08751175	Eh
Nuclear Repulsion	1770.16459623	Eh
Electronic Energy	-2817.25210798	Eh
One Electron Energy	-4922.70916113	Eh
Two Electron Energy	2105.45705314	Eh
Potential Energy	-2089.02573670	Eh
Kinetic Energy	1041.93822495	Eh
Virial Ratio	2.00494203
Dispersion correction	-0.087191276	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.07883	-7.94870	4.13013
y	-4.98624	3.17825	-1.80799
z	4.20285	-1.83792	2.36493
μ [Debye]			12.94065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.08751175	Eh
Final Single Point Energy	-1047.18048549
Nuclear Repulsion	1770.16459623	Eh
Zero point vibrational energy	0.32453054	Eh
Dispersion correction	-0.087191276	Eh


Total enthalpy	-1046.83256748	Eh
Final Gibbs free energy	-1046.89640944	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License