IRC_TSCD8

Title:	IRC_TSCD8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484800
Program:	Orca 6.1.x - CURRENT
Author:	Garcia Padilla, Eduardo
Formula:	C17H24LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
IRC_TSCD8
N	0.855132	1.354774	-1.474301
O	2.081291	0.887227	-1.152946
C	0.218013	2.150157	-0.611304
C	0.097108	0.494710	-2.356229
H	-0.751086	2.497622	-0.982069
C	1.026108	3.139701	0.180298
H	0.691586	0.289432	-3.258977
H	-0.128971	-0.464626	-1.855224
H	-0.846481	0.981690	-2.643317
H	1.505291	3.849456	-0.515263
H	0.376414	3.699818	0.866720
H	1.822583	2.646114	0.752882
C	0.405488	0.497482	1.476134
C	-0.586294	0.952724	0.814928
O	1.443299	0.194218	2.010843
Li	2.430299	-0.268733	0.253871
O	1.812275	-2.081741	-0.067302
O	4.356445	-0.215129	0.584546
C	1.334809	-3.006940	0.889513
H	0.342045	-3.395167	0.598038
H	2.032288	-3.857805	0.996701
H	1.252751	-2.483118	1.851120
C	1.919857	-2.613571	-1.373804
H	0.935955	-2.959567	-1.739058
H	2.286369	-1.812181	-2.029461
H	2.625774	-3.463898	-1.396447
C	5.109830	-0.800501	-0.462434
H	6.180411	-0.847932	-0.194028
H	4.735633	-1.822607	-0.614130
H	4.997679	-0.226931	-1.400062
C	4.789386	1.093350	0.916865
H	4.708773	1.769108	0.047463
H	4.143774	1.462430	1.725999
H	5.836048	1.077888	1.270474
C	-1.963275	0.534116	0.580584
C	-2.956512	1.461761	0.212352
C	-2.341914	-0.821223	0.697408
C	-4.267823	1.058457	-0.028520
H	-2.699259	2.521132	0.127833
C	-3.649398	-1.228258	0.462667
H	-1.584183	-1.560715	0.973209
C	-4.632800	-0.292075	0.092575
H	-3.919362	-2.283274	0.560762
H	-5.023243	1.797552	-0.308829
C	-5.991138	-0.713185	-0.154742
C	-7.132060	-1.068964	-0.359734
H	-8.147662	-1.385395	-0.541761

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	1.351050
N1	C4	1.446412
N1	C3	1.335410
C3	H5	1.094236
C3	C6	1.502947
C4	H9	1.099968
C4	H7	1.100226
C4	H8	1.105642
C6	H10	1.103256
C6	H12	1.098113
C6	H11	1.098639
C13	C14	1.275959
C13	O15	1.206207
C14	C35	1.458159
Li16	O18	1.955060
Li16	O2	1.853964
Li16	O15	2.067714
Li16	O17	1.942190
O17	C19	1.414023
O17	C23	1.414696
O18	C31	1.417742
O18	C27	1.416480
C19	H22	1.098094
C19	H21	1.105413
C19	H20	1.105106
C23	H25	1.098382
C23	H24	1.105073
C23	H26	1.105390
C27	H28	1.104733
C27	H29	1.098970
C27	H30	1.104856
C31	H33	1.098969
C31	H34	1.104889
C31	H32	1.104087
C35	C36	1.408062
C35	C37	1.412076
C36	H39	1.093430
C36	C38	1.392914
C37	H41	1.094107
C37	C40	1.389351
C38	H44	1.093386
C38	C42	1.404211
C40	C42	1.407297
C40	H43	1.093418
C42	C45	1.443462
C45	C46	1.212561
C46	H47	1.079217

Solvation input


CPCM Dielectric	-0.02431703071947Eh
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	-1024.92309049930145	Eh
Nuclear Repulsion	1889.08354445785540	Eh
Electronic Energy	-2913.98105408800984	Eh
One Electron Energy	-5148.38763936955002	Eh
Two Electron Energy	2234.40658528154017	Eh
Potential Energy	-2037.89583728280604	Eh
Kinetic Energy	1012.97274678350470	Eh
Virial Ratio	2.01179730032594

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	19.312464294	-17.850245414	1.462218880
y	-3.756613698	2.502522491	-1.254091207
z	-7.932697453	6.942822093	-0.989875360
μ [Debye]			5.505021646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1024.9230905	Eh
Dispersion correction	-0.0989193	Eh
Final Single Point Energy	-1025.0220098	Eh
CPCM Dielectric	-0.02431703	Eh
Nuclear Repulsion	1889.08354446	Eh
Zero point vibrational energy	0.38417485	Eh


Total enthalpy	-1024.60868499	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04704576	Eh
Rotational entropy	0.01661178	Eh
Translational entropy	0.02048872	Eh
Final entropy	0.08414626	Eh
Final Gibbs free energy	-1024.69283124	Eh

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