/YGG YGG-H_tc_032_OptFreq

Title:	/YGG YGG-H_tc_032_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303873
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_032_OptFreq
N	-2.809483	1.557913	1.741436
H	-3.535357	1.144331	2.307104
C	-2.400456	2.898002	2.074914
C	-1.271917	2.930368	3.113672
H	-2.059652	3.439159	1.187303
H	-3.269562	3.440527	2.450931
O	-0.626454	1.963652	3.403659
C	-2.017831	0.635664	1.138530
C	-0.828679	1.142940	0.322033
O	-2.257790	-0.556989	1.177718
N	-0.016687	-0.020610	0.031679
H	-0.226874	1.866648	0.867368
H	-1.197535	1.613758	-0.593819
H	-0.514265	-0.893016	0.164499
C	1.309353	0.024426	0.012477
C	2.046545	-1.332098	0.011601
O	1.982551	1.050784	-0.011837
H	1.885012	-1.823001	-0.948885
O	-1.010475	4.126565	3.655776
H	-1.623733	4.804904	3.353879
N	3.486953	-0.928702	0.097627
H	4.086330	-1.378013	-0.587891
H	3.447202	0.112129	-0.037849
H	3.832239	-1.110992	1.048734
C	1.681217	-2.262317	1.182918
H	2.125310	-3.242793	0.997769
H	0.599949	-2.408243	1.186453
C	2.165383	-1.707281	2.500285
C	3.341963	-2.182560	3.075537
C	1.489613	-0.661873	3.139245
C	3.843954	-1.630368	4.249543
H	3.863810	-3.023852	2.626713
C	1.976931	-0.102732	4.303172
H	0.555867	-0.283709	2.740732
C	3.162232	-0.584594	4.863935
H	4.752942	-2.025003	4.690847
H	1.445314	0.704883	4.789876
O	3.587884	0.001868	6.006223
H	4.387015	-0.422939	6.328168

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	1.440260
N1	C8	1.356743
N1	H2	1.008922
C3	C4	1.534166
C3	H5	1.094007
C3	H6	1.091360
C4	O19	1.339073
C4	O7	1.198021
C8	C9	1.529078
C8	O10	1.217184
C9	N11	1.448270
C9	H13	1.093851
C9	H12	1.087802
N11	C15	1.326943
N11	H14	1.013073
C15	C16	1.543894
C15	O17	1.227680
C16	C25	1.539726
C16	N21	1.498300
C16	H18	1.090693
O19	H20	0.963001
N21	H23	1.050363
N21	H24	1.028133
N21	H22	1.015415
C25	C28	1.509284
C25	H26	1.092168
C25	H27	1.091076
C28	C30	1.399219
C28	C29	1.393250
C29	C31	1.391115
C29	H32	1.086986
C30	C33	1.380161
C30	H34	1.083375
C31	C35	1.391354
C31	H36	1.084779
C33	C35	1.396991
C33	H37	1.082469
C35	O38	1.352752
O38	H39	0.960583

Total SCF energy

	Value	Units
Total Energy	-1047.13059487	Eh
Nuclear Repulsion	1758.61688493	Eh
Electronic Energy	-2805.74747981	Eh
One Electron Energy	-4902.06821137	Eh
Two Electron Energy	2096.32073157	Eh
Potential Energy	-2089.10908642	Eh
Kinetic Energy	1041.97849155	Eh
Virial Ratio	2.00494454
Dispersion correction	-0.084510600	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.31939	-2.85680	1.46258
y	-4.02255	3.66046	-0.36209
z	-6.28785	3.84544	-2.44241
μ [Debye]			7.29439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13059487	Eh
Final Single Point Energy	-1047.22035568
Nuclear Repulsion	1758.61688493	Eh
Zero point vibrational energy	0.32374067	Eh
Dispersion correction	-0.084510600	Eh


Total enthalpy	-1046.87384479	Eh
Final Gibbs free energy	-1046.93744748	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License