TSCD0

Title:	TSCD0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484825
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H24LiNO4
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
TSCD0
N	0.143163	1.170477	-1.595488
O	1.434118	1.031709	-1.220599
C	-0.681609	1.888242	-0.829490
C	-0.374643	0.070966	-2.379628
H	-1.693040	1.965625	-1.239827
C	-0.137601	3.109940	-0.144327
H	0.279147	-0.091180	-3.249534
H	-0.395827	-0.854204	-1.774634
H	-1.393814	0.297155	-2.726059
H	0.197858	3.831031	-0.909065
H	-0.916785	3.581441	0.470164
H	0.727886	2.867468	0.486698
C	-0.209343	0.542136	1.427077
C	-1.256550	0.698314	0.718057
O	0.858236	0.528479	1.993213
Li	1.974930	0.129104	0.307236
O	1.790452	-1.800222	0.164700
O	3.835512	0.637958	0.646123
C	1.472662	-2.704241	1.204476
H	0.598510	-3.323130	0.932264
H	2.327135	-3.371179	1.421492
H	1.236067	-2.115101	2.100381
C	2.064041	-2.426257	-1.073767
H	1.191705	-3.009732	-1.419961
H	2.282351	-1.636275	-1.805079
H	2.933025	-3.104253	-0.989428
C	4.733830	0.103219	-0.309420
H	5.779455	0.323375	-0.028698
H	4.593047	-0.986430	-0.329436
H	4.535749	0.516422	-1.314818
C	3.965069	2.040675	0.805720
H	3.761571	2.566596	-0.143471
H	3.234395	2.359284	1.562202
H	4.980688	2.299272	1.155647
C	-2.516429	-0.014785	0.515299
C	-3.666790	0.653558	0.056579
C	-2.612037	-1.401987	0.755747
C	-4.863897	-0.035735	-0.152990
H	-3.625553	1.731616	-0.125002
C	-3.808528	-2.086745	0.550865
H	-1.724309	-1.939642	1.103788
C	-4.942751	-1.408109	0.091753
H	-5.744875	0.508911	-0.506849
H	-3.855864	-3.162514	0.747201
H	-5.880806	-1.946584	-0.072292

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	C3	1.334986
N1	C4	1.446348
N1	O2	1.351430
C3	C6	1.502644
C3	H5	1.094238
C4	H7	1.100213
C4	H9	1.099948
C4	H8	1.105625
C6	H10	1.103326
C6	H11	1.098654
C6	H12	1.098204
C13	C14	1.274262
C13	O15	1.208479
C14	C35	1.461819
Li16	O18	1.958454
Li16	O2	1.855115
Li16	O15	2.061316
Li16	O17	1.943360
O17	C19	1.413993
O17	C23	1.414416
O18	C31	1.417699
O18	C27	1.416327
C19	H21	1.105453
C19	H22	1.098048
C19	H20	1.105108
C23	H25	1.098430
C23	H24	1.105108
C23	H26	1.105407
C27	H29	1.098888
C27	H30	1.104897
C27	H28	1.104810
C31	H34	1.104900
C31	H33	1.098936
C31	H32	1.104069
C35	C37	1.411129
C35	C36	1.407280
C36	H39	1.094021
C36	C38	1.397179
C37	H41	1.094654
C37	C40	1.393722
C38	H43	1.094522
C38	C42	1.396255
C40	C42	1.399211
C40	H44	1.094563
C42	H45	1.093990

Solvation input


CPCM Dielectric	-0.02062137216689Eh
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	-948.80830563201425	Eh
Nuclear Repulsion	1679.79363310553299	Eh
Electronic Energy	-2628.57902057681486	Eh
One Electron Energy	-4629.61939835220437	Eh
Two Electron Energy	2001.04037777538952	Eh
Potential Energy	-1886.57705776313878	Eh
Kinetic Energy	937.76875213112464	Eh
Virial Ratio	2.01177214902480

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.838067861	-9.644349452	1.193718409
y	-3.323541244	2.041322852	-1.282218392
z	-7.493778406	6.549692070	-0.944086336
μ [Debye]			5.058335541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-948.80830563	Eh
Dispersion correction	-0.09246178	Eh
Final Single Point Energy	-948.89886298	Eh
CPCM Dielectric	-0.02062137	Eh
Nuclear Repulsion	1679.79363311	Eh
Zero point vibrational energy	0.37571222	Eh


Total enthalpy	-948.49677146	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04218039	Eh
Rotational entropy	0.01626819	Eh
Translational entropy	0.02037574	Eh
Final entropy	0.07882433	Eh
Final Gibbs free energy	-948.57943786	Eh

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