/YGG YGG-H_ct_092_OptFreq

Title:	/YGG YGG-H_ct_092_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303919
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_092_OptFreq
N	-2.635217	-1.692294	1.681544
H	-3.216645	-1.865680	0.878955
C	-3.188931	-1.967613	2.995721
C	-4.562618	-2.601440	2.942254
H	-2.535394	-2.637648	3.556434
H	-3.273629	-1.049257	3.581257
O	-5.153929	-2.963316	3.915350
C	-1.404981	-1.170621	1.552411
C	-0.915013	-0.988527	0.107544
O	-0.685060	-0.885823	2.492956
N	0.032710	0.097901	0.004082
H	-1.747921	-0.794515	-0.570560
H	-0.455841	-1.923352	-0.216158
H	-0.333675	1.035646	0.084138
C	1.368341	0.057721	-0.033323
C	2.103042	-1.300087	-0.084837
O	2.055063	1.072916	-0.085213
H	1.725575	-1.884511	-0.924119
O	-5.049097	-2.704277	1.685412
H	-5.926860	-3.105030	1.745614
N	3.516150	-0.899706	-0.389844
H	3.868483	-1.256260	-1.272920
H	3.456492	0.151743	-0.398130
H	4.129842	-1.176617	0.386722
C	2.068616	-2.129350	1.220239
H	2.353438	-3.154483	0.974059
H	1.048507	-2.144840	1.596761
C	2.997040	-1.572931	2.270652
C	4.251013	-2.142859	2.480776
C	2.641777	-0.444586	3.017282
C	5.142025	-1.603259	3.402694
H	4.532999	-3.046047	1.945594
C	3.517291	0.099356	3.935657
H	1.656483	-0.010162	2.893728
C	4.775456	-0.476179	4.131040
H	6.107773	-2.069800	3.564733
H	3.243970	0.965734	4.524573
O	5.582645	0.105437	5.046894
H	6.405767	-0.382185	5.133431

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	1.452398
N1	C8	1.342497
N1	H2	1.006116
C3	C4	1.513807
C3	H6	1.092430
C3	H5	1.091080
C4	O19	1.351625
C4	O7	1.194788
C8	C9	1.536511
C8	O10	1.218204
C9	N11	1.445410
C9	H12	1.091422
C9	H13	1.090651
N11	C15	1.336759
N11	H14	1.009957
C15	C16	1.544695
C15	O17	1.226744
C16	C25	1.546637
C16	N21	1.500069
C16	H18	1.090150
O19	H20	0.966796
N21	H23	1.053173
N21	H24	1.027790
N21	H22	1.015427
C25	C28	1.508291
C25	H26	1.092074
C25	H27	1.087488
C28	C30	1.398868
C28	C29	1.393348
C29	C31	1.391044
C29	H32	1.087053
C30	C33	1.380511
C30	H34	1.083879
C31	C35	1.391104
C31	H36	1.084706
C33	C35	1.397281
C33	H37	1.082653
C35	O38	1.352265
O38	H39	0.960622

Total SCF energy

	Value	Units
Total Energy	-1047.12915225	Eh
Nuclear Repulsion	1674.42395987	Eh
Electronic Energy	-2721.55311212	Eh
One Electron Energy	-4733.58178803	Eh
Two Electron Energy	2012.02867591	Eh
Potential Energy	-2089.09846761	Eh
Kinetic Energy	1041.96931536	Eh
Virial Ratio	2.00495200
Dispersion correction	-0.082128251	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.79328	-5.92880	1.86448
y	-3.42316	2.38317	-1.03999
z	-7.83753	3.82187	-4.01566
μ [Debye]			11.55985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12915225	Eh
Final Single Point Energy	-1047.21632742
Nuclear Repulsion	1674.42395987	Eh
Zero point vibrational energy	0.32333227	Eh
Dispersion correction	-0.082128251	Eh


Total enthalpy	-1046.86967885	Eh
Final Gibbs free energy	-1046.93413096	Eh

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