C8-freq

Title:	C8-freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484812
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
C8-freq
N	0.985113	1.167513	-1.440914
O	2.209546	0.766870	-1.250197
C	0.535050	2.278594	-0.965186
C	0.140917	0.250859	-2.210092
H	-0.509612	2.511875	-1.181576
C	1.399251	3.158540	-0.139742
H	0.629313	0.066542	-3.176396
H	0.069280	-0.689253	-1.646964
H	-0.856239	0.683690	-2.354975
H	2.324636	3.410973	-0.682929
H	0.866992	4.079002	0.133499
H	1.699401	2.621832	0.776520
C	0.265025	0.176233	1.572719
C	-0.937720	0.076850	1.310007
O	1.476893	0.268003	1.824986
Li	2.606424	-0.217227	0.348012
O	2.231850	-2.096265	-0.005190
O	4.528809	0.002016	0.615875
C	1.616882	-2.952404	0.938788
H	0.583247	-3.196159	0.633168
H	2.190872	-3.890401	1.048823
H	1.592566	-2.424104	1.901012
C	2.355455	-2.660588	-1.294961
H	1.367247	-2.951685	-1.695679
H	2.799057	-1.900569	-1.952381
H	3.005138	-3.554685	-1.273405
C	5.402747	-0.817071	-0.137770
H	6.422230	-0.795950	0.287664
H	5.018273	-1.845321	-0.095383
H	5.448051	-0.485796	-1.191374
C	4.941831	1.355519	0.676613
H	4.999192	1.798284	-0.333497
H	4.200631	1.905793	1.272472
H	5.929624	1.439186	1.164626
C	-2.306370	0.033748	0.896735
C	-3.242510	0.996641	1.341990
C	-2.776657	-0.963544	0.009546
C	-4.567445	0.968315	0.922167
H	-2.909897	1.779304	2.029237
C	-4.100850	-0.993328	-0.412414
H	-2.078945	-1.725012	-0.349520
C	-5.018461	-0.026624	0.036452
H	-4.436510	-1.774918	-1.099828
H	-5.268962	1.726597	1.281188
C	-6.392512	-0.055512	-0.402578
C	-7.545799	-0.076372	-0.777756
H	-8.578370	-0.097924	-1.089785

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	O2	1.302353
N1	C4	1.464430
N1	C3	1.289719
C3	H5	1.092045
C3	C6	1.484084
C4	H7	1.098293
C4	H9	1.096656
C4	H8	1.098206
C6	H10	1.102321
C6	H12	1.103486
C6	H11	1.097821
C13	C14	1.235107
C13	O15	1.241243
C14	C35	1.430334
Li16	O18	1.953300
Li16	O2	1.918393
Li16	O15	1.921650
Li16	O17	1.948292
O17	C19	1.415010
O17	C23	1.413240
O18	C31	1.416420
O18	C27	1.415151
C19	H21	1.105174
C19	H22	1.097983
C19	H20	1.105089
C23	H25	1.098459
C23	H24	1.105381
C23	H26	1.105424
C27	H30	1.105385
C27	H29	1.098597
C27	H28	1.104892
C31	H33	1.098739
C31	H34	1.104940
C31	H32	1.104379
C35	C37	1.415226
C35	C36	1.414840
C36	C38	1.390146
C36	H39	1.093390
C37	H41	1.093418
C37	C40	1.390117
C38	H44	1.093624
C38	C42	1.406346
C40	H43	1.093658
C40	C42	1.406416
C42	C45	1.442774
C45	C46	1.212957
C46	H47	1.078902

Solvation input


CPCM Dielectric	-0.03409434654455Eh
Parameters:
Epsilon	7.4257
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
N	1.8900
O	2.2940
C	1.8500
H	1.2000
Li	1.8200

Total SCF energy

	Value	Units
Total Energy	-1024.95276124007455	Eh
Nuclear Repulsion	1835.58568529973559	Eh
Electronic Energy	-2860.50272952890327	Eh
One Electron Energy	-5041.53976396853432	Eh
Two Electron Energy	2181.03703443963104	Eh
Potential Energy	-2037.91456542378864	Eh
Kinetic Energy	1012.96180418371409	Eh
Virial Ratio	2.01183752142167

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	22.184060548	-19.411745656	2.772314892
y	-3.168627592	2.949349776	-0.219277816
z	-8.111435414	5.374978278	-2.736457136
μ [Debye]			9.916925235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1024.95276124	Eh
Dispersion correction	-0.09365232	Eh
Final Single Point Energy	-1025.04641356	Eh
CPCM Dielectric	-0.03409435	Eh
Nuclear Repulsion	1835.5856853	Eh
Zero point vibrational energy	0.3863978	Eh


Total enthalpy	-1024.63094475	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04687452	Eh
Rotational entropy	0.01672162	Eh
Translational entropy	0.02048872	Eh
Final entropy	0.08408486	Eh
Final Gibbs free energy	-1024.7150296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License