/YGG YGG-H_tc_072_OptFreq

Title:	/YGG YGG-H_tc_072_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303608
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_072_OptFreq
N	-3.269675	1.638983	0.417914
H	-4.195602	1.243415	0.480296
C	-3.066075	2.943336	0.984843
C	-2.860563	2.916066	2.502977
H	-2.203616	3.436778	0.528891
H	-3.932634	3.567606	0.754657
O	-2.762551	1.902783	3.135367
C	-2.303791	0.708393	0.203522
C	-0.850783	1.184352	0.234020
O	-2.562819	-0.452096	-0.042376
N	-0.034664	0.012819	0.006477
H	-0.611953	1.624385	1.205605
H	-0.677280	1.935708	-0.539873
H	-0.554506	-0.857945	0.046179
C	1.286810	0.032575	0.026540
C	2.005472	-1.329907	0.052079
O	1.995883	1.039134	0.041062
H	1.502450	-2.071237	-0.566868
O	-2.769449	4.110608	3.098705
H	-2.892088	4.837816	2.479037
N	3.348252	-1.007768	-0.546758
H	4.106791	-1.523581	-0.105425
H	3.385185	-1.156312	-1.553576
H	3.425239	0.021813	-0.356888
C	2.203162	-1.838615	1.496042
H	2.965720	-1.217596	1.976436
H	2.575083	-2.866029	1.456326
C	0.914015	-1.731760	2.265519
C	0.669920	-0.601031	3.037561
C	-0.119491	-2.647305	2.071314
C	-0.588468	-0.352325	3.560288
H	1.466802	0.114699	3.214355
C	-1.384333	-2.409059	2.581198
H	0.054718	-3.550047	1.492991
C	-1.633513	-1.238265	3.298320
H	-0.771379	0.534404	4.154718
H	-2.198842	-3.101005	2.410091
O	-2.895374	-1.012768	3.720827
H	-2.989977	-0.086809	3.970023

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	1.436732
N1	C8	1.358269
N1	H2	1.008814
C3	C4	1.532224
C3	H5	1.093258
C3	H6	1.092531
C4	O19	1.337955
C4	O7	1.198443
C8	C9	1.529281
C8	O10	1.214206
C9	N11	1.445792
C9	H12	1.092999
C9	H13	1.092497
N11	C15	1.321774
N11	H14	1.014910
C15	C16	1.540612
C15	O17	1.231323
C16	C25	1.543663
C16	N21	1.505137
C16	H18	1.088897
O19	H20	0.963255
N21	H24	1.049769
N21	H23	1.018387
N21	H22	1.017949
C25	C28	1.505129
C25	H26	1.094503
C25	H27	1.093381
C28	C30	1.394300
C28	C29	1.390748
C29	C31	1.385149
C29	H32	1.085609
C30	C33	1.384402
C30	H34	1.086163
C31	C35	1.394861
C31	H36	1.083094
C33	C35	1.395390
C33	H37	1.082355
C35	O38	1.349687
O38	H39	0.963560

Total SCF energy

	Value	Units
Total Energy	-1047.12295448	Eh
Nuclear Repulsion	1820.82485305	Eh
Electronic Energy	-2867.94780753	Eh
One Electron Energy	-5026.37584689	Eh
Two Electron Energy	2158.42803936	Eh
Potential Energy	-2089.10720500	Eh
Kinetic Energy	1041.98425053	Eh
Virial Ratio	2.00493165
Dispersion correction	-0.087301838	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.65798	-6.97092	3.68706
y	-1.76985	2.27204	0.50219
z	-5.70654	2.51262	-3.19392
μ [Debye]			12.46458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12295448	Eh
Final Single Point Energy	-1047.21714101
Nuclear Repulsion	1820.82485305	Eh
Zero point vibrational energy	0.32381039	Eh
Dispersion correction	-0.087301838	Eh


Total enthalpy	-1046.86998487	Eh
Final Gibbs free energy	-1046.93318243	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License