/YGG YGG-H_tc_039_OptFreq

Title:	/YGG YGG-H_tc_039_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303866
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_tc_039_OptFreq
N	-1.023412	2.719057	-2.383110
H	-0.885321	2.894269	-3.366418
C	-2.004123	3.511435	-1.661905
C	-1.446641	4.272591	-0.455269
H	-2.409528	4.256187	-2.348039
H	-2.847170	2.918168	-1.306509
O	-2.141448	4.590025	0.462461
C	-0.492374	1.541357	-1.946371
C	-0.816991	1.151168	-0.495300
O	0.214202	0.843880	-2.642296
N	-0.094552	-0.051658	-0.148760
H	-1.885183	0.969359	-0.376904
H	-0.535609	1.953294	0.187061
H	-0.538654	-0.946750	-0.277156
C	1.229489	-0.008153	-0.044361
C	2.001327	-1.343891	-0.047668
O	1.886827	1.027391	0.042357
H	1.842278	-1.831368	-1.009333
O	-0.135905	4.565352	-0.494516
H	0.257668	4.207114	-1.299458
N	3.434497	-0.889818	0.012937
H	3.921031	-1.243116	0.834127
H	3.967656	-1.133012	-0.818064
H	3.316063	0.163687	0.073389
C	1.677167	-2.300861	1.105002
H	1.809135	-1.775685	2.055190
H	2.401774	-3.121089	1.076694
C	0.273063	-2.849693	1.009931
C	-0.699705	-2.493744	1.943620
C	-0.085808	-3.703756	-0.030124
C	-1.996042	-2.966931	1.842394
H	-0.442244	-1.833363	2.764788
C	-1.382023	-4.183493	-0.148168
H	0.653266	-4.016942	-0.761626
C	-2.343780	-3.815436	0.791692
H	-2.750141	-2.698178	2.571207
H	-1.642180	-4.852646	-0.961266
O	-3.624728	-4.245515	0.741198
H	-3.750632	-4.855540	0.009759

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	1.452513
N1	C8	1.363715
N1	H2	1.008297
C3	C4	1.531703
C3	H5	1.090774
C3	H6	1.090413
C4	O19	1.343606
C4	O7	1.194048
C8	C9	1.537280
C8	O10	1.212450
C9	N11	1.445268
C9	H13	1.090045
C9	H12	1.090003
N11	C15	1.328863
N11	H14	1.007423
C15	C16	1.542706
C15	O17	1.229620
C16	C25	1.532814
C16	N21	1.504603
C16	H18	1.089830
O19	H20	0.964969
N21	H24	1.061863
N21	H22	1.017786
N21	H23	1.016840
C25	C28	1.510551
C25	H27	1.094820
C25	H26	1.093656
C28	C29	1.394544
C28	C30	1.392812
C29	C31	1.383706
C29	H32	1.084761
C30	C33	1.387175
C30	H34	1.086007
C31	C35	1.394581
C31	H36	1.082618
C33	C35	1.394195
C33	H37	1.084701
C35	O38	1.352163
O38	H39	0.960721

Total SCF energy

	Value	Units
Total Energy	-1047.12035566	Eh
Nuclear Repulsion	1708.31060672	Eh
Electronic Energy	-2755.43096237	Eh
One Electron Energy	-4800.69774920	Eh
Two Electron Energy	2045.26678683	Eh
Potential Energy	-2089.07770430	Eh
Kinetic Energy	1041.95734864	Eh
Virial Ratio	2.00495510
Dispersion correction	-0.082663221	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.19512	-2.93518	3.25994
y	-8.09259	5.45953	-2.63306
z	-0.16883	-1.03169	-1.20052
μ [Debye]			11.07987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12035566	Eh
Final Single Point Energy	-1047.20827742
Nuclear Repulsion	1708.31060672	Eh
Zero point vibrational energy	0.32318564	Eh
Dispersion correction	-0.082663221	Eh


Total enthalpy	-1046.86185469	Eh
Final Gibbs free energy	-1046.92623057	Eh

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