/YGG YGG-H_tt_016_OptFreq

Title:	/YGG YGG-H_tt_016_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303582
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_tt_016_OptFreq
N	0.406268	2.398592	2.520377
H	0.551347	3.152921	1.871520
C	0.991617	2.488518	3.833624
C	2.325978	1.770385	3.968456
H	1.130235	3.533902	4.105381
H	0.321566	2.043861	4.572913
O	2.799276	0.974985	3.189540
C	-0.095208	1.239826	2.061250
C	-0.594719	1.215026	0.613046
O	-0.118825	0.217509	2.739865
N	-0.016862	0.032641	-0.005933
H	-0.312861	2.108332	0.059652
H	-1.680330	1.123616	0.614056
H	-0.496761	-0.835328	0.177933
C	1.342861	-0.001178	-0.041063
C	2.031403	-1.342824	0.259742
O	2.031034	0.994980	-0.100392
H	3.065906	-1.220685	-0.057192
O	2.922806	2.120899	5.102683
H	3.758216	1.640472	5.183435
N	2.050025	-1.341478	1.772045
H	2.544173	-2.150751	2.141015
H	2.484092	-0.475777	2.143570
H	1.090014	-1.324181	2.146764
C	1.474101	-2.660173	-0.290351
H	2.197368	-3.443533	-0.042361
H	1.488584	-2.572840	-1.378391
C	0.097514	-3.071289	0.180668
C	-0.097972	-3.647490	1.434436
C	-1.020503	-2.904057	-0.641205
C	-1.362751	-4.003367	1.879656
H	0.750823	-3.866106	2.076438
C	-2.289050	-3.254894	-0.214475
H	-0.895768	-2.492728	-1.637574
C	-2.467716	-3.798834	1.056958
H	-1.487819	-4.455279	2.857731
H	-3.151269	-3.129738	-0.857238
O	-3.729686	-4.118850	1.422213
H	-3.740737	-4.514699	2.297402

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	1.440603
N1	C8	1.343508
N1	H2	1.005523
C3	C4	1.521320
C3	H6	1.092354
C3	H5	1.088988
C4	O19	1.328734
C4	O7	1.209703
C8	C9	1.532130
C8	O10	1.227277
C9	N11	1.454334
C9	H13	1.089453
C9	H12	1.087973
N11	C15	1.360597
N11	H14	1.008702
C15	C16	1.537722
C15	O17	1.212202
C16	C25	1.532513
C16	N21	1.512418
C16	H18	1.088835
O19	H20	0.967079
N21	H23	1.037248
N21	H24	1.030696
N21	H22	1.017469
C25	C28	1.511908
C25	H26	1.094654
C25	H27	1.091635
C28	C30	1.397642
C28	C29	1.393613
C29	C31	1.387276
C29	H32	1.086468
C30	C33	1.383617
C30	H34	1.085127
C31	C35	1.392700
C31	H36	1.084665
C33	C35	1.394394
C33	H37	1.082696
C35	O38	1.352180
O38	H39	0.960611

Total SCF energy

	Value	Units
Total Energy	-1047.13670064	Eh
Nuclear Repulsion	1791.36755389	Eh
Electronic Energy	-2838.50425453	Eh
One Electron Energy	-4966.81030336	Eh
Two Electron Energy	2128.30604883	Eh
Potential Energy	-2089.14753299	Eh
Kinetic Energy	1042.01083235	Eh
Virial Ratio	2.00491921
Dispersion correction	-0.086577247	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.00897	0.22857	1.23754
y	-3.53238	3.47572	-0.05667
z	-1.13012	2.33270	1.20258
μ [Debye]			4.38850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13670064	Eh
Final Single Point Energy	-1047.22919319
Nuclear Repulsion	1791.36755389	Eh
Zero point vibrational energy	0.32481652	Eh
Dispersion correction	-0.086577247	Eh


Total enthalpy	-1046.88109749	Eh
Final Gibbs free energy	-1046.94417974	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License