/YGG YGG-H_tt_046_OptFreq

Title:	/YGG YGG-H_tt_046_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303552
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_046_OptFreq
N	-2.847454	1.519636	-1.601876
H	-2.577678	2.486288	-1.527182
C	-3.842687	1.170128	-2.589119
C	-3.211605	1.012378	-3.964991
H	-4.331215	0.238065	-2.310966
H	-4.605621	1.947691	-2.638038
O	-2.094583	1.361894	-4.239288
C	-1.964149	0.584704	-1.202371
C	-0.758914	1.083516	-0.406474
O	-2.094903	-0.608067	-1.439718
N	0.015697	-0.098113	-0.075100
H	-1.082874	1.615995	0.489629
H	-0.166354	1.771128	-1.015197
H	-0.431179	-0.900082	-0.517199
C	1.369548	-0.037834	-0.002342
C	2.105761	-1.382205	0.073850
O	2.027497	0.975001	0.022019
H	2.842722	-1.303819	0.872152
O	-4.062083	0.453688	-4.829438
H	-3.611876	0.376113	-5.681648
N	1.157401	-2.500686	0.452975
H	1.668254	-3.305988	0.813186
H	0.480210	-2.194564	1.153285
H	0.652205	-2.800782	-0.394941
C	2.759035	-1.736985	-1.271735
H	3.336230	-2.659406	-1.161440
H	3.465489	-0.936511	-1.491644
C	1.712888	-1.862323	-2.351176
C	1.285670	-0.729774	-3.052337
C	1.077088	-3.074905	-2.609758
C	0.243818	-0.796319	-3.953899
H	1.782156	0.220540	-2.885309
C	0.015342	-3.155306	-3.507536
H	1.439122	-3.991605	-2.148169
C	-0.413328	-2.009609	-4.166769
H	-0.094727	0.081790	-4.486680
H	-0.462801	-4.109766	-3.699883
O	-1.455156	-2.004670	-5.034109
H	-1.822934	-2.887932	-5.119937

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	1.444747
N1	C8	1.346822
N1	H2	1.006367
C3	C4	1.521898
C3	H6	1.090443
C3	H5	1.088471
C4	O19	1.335184
C4	O7	1.202139
C8	C9	1.528024
C8	O10	1.223165
C9	N11	1.451233
C9	H13	1.092923
C9	H12	1.091551
N11	C15	1.357144
N11	H14	1.018972
C15	C16	1.534649
C15	O17	1.208025
C16	C25	1.537282
C16	N21	1.514636
C16	H18	1.089285
O19	H20	0.966936
N21	H24	1.031621
N21	H23	1.021143
N21	H22	1.019428
C25	C28	1.508418
C25	H26	1.093700
C25	H27	1.090044
C28	C29	1.398860
C28	C30	1.393363
C29	C31	1.379383
C29	H32	1.085124
C30	C33	1.392758
C30	H34	1.088334
C31	C35	1.396147
C31	H36	1.081454
C33	C35	1.389593
C33	H37	1.084717
C35	O38	1.355621
O38	H39	0.960614

Total SCF energy

	Value	Units
Total Energy	-1047.12272034	Eh
Nuclear Repulsion	1830.06177368	Eh
Electronic Energy	-2877.18449402	Eh
One Electron Energy	-5044.55785391	Eh
Two Electron Energy	2167.37335988	Eh
Potential Energy	-2089.10978150	Eh
Kinetic Energy	1041.98706116	Eh
Virial Ratio	2.00492872
Dispersion correction	-0.086787683	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.90036	-4.25736	0.64300
y	-6.17236	3.58806	-2.58430
z	6.98194	-4.25918	2.72276
μ [Debye]			9.68070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12272034	Eh
Final Single Point Energy	-1047.21673344
Nuclear Repulsion	1830.06177368	Eh
Zero point vibrational energy	0.32412101	Eh
Dispersion correction	-0.086787683	Eh


Total enthalpy	-1046.86806395	Eh
Final Gibbs free energy	-1046.93117741	Eh

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