TSCD9

Title:	TSCD9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484835
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23LiN2O4
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
TSCD9
N	0.842733	1.371322	-1.473540
O	2.066380	0.905011	-1.142569
C	0.197102	2.161653	-0.611650
C	0.092672	0.511193	-2.362180
H	-0.769591	2.508386	-0.989319
C	0.996501	3.152572	0.187328
H	0.694476	0.307158	-3.260259
H	-0.136376	-0.448844	-1.863578
H	-0.848916	0.997679	-2.656607
H	1.471774	3.869359	-0.503622
H	0.341437	3.704500	0.875255
H	1.795403	2.661384	0.758574
C	0.387677	0.491525	1.464886
C	-0.601566	0.955486	0.802237
O	1.417711	0.183147	2.005815
Li	2.425357	-0.267790	0.243280
O	1.807083	-2.078282	-0.081005
O	4.344837	-0.209020	0.591702
C	1.345214	-3.012143	0.875341
H	0.354486	-3.409055	0.588753
H	2.051880	-3.856313	0.974389
H	1.264550	-2.493275	1.839732
C	1.915370	-2.605496	-1.389607
H	0.933140	-2.957678	-1.753319
H	2.274608	-1.799730	-2.043947
H	2.627593	-3.450333	-1.416391
C	5.114997	-0.801448	-0.439162
H	6.179384	-0.856821	-0.148719
H	4.735928	-1.820769	-0.597581
H	5.026999	-0.228130	-1.379553
C	4.776372	1.099205	0.927476
H	4.709281	1.773465	0.055762
H	4.120531	1.471539	1.726855
H	5.817875	1.081823	1.295699
C	-1.971823	0.523671	0.571449
C	-2.970197	1.441655	0.187142
C	-2.338694	-0.834754	0.708403
C	-4.276404	1.027636	-0.052750
H	-2.720110	2.501125	0.089951
C	-3.639867	-1.256946	0.475731
H	-1.575662	-1.563233	0.997034
C	-4.619628	-0.325514	0.088623
H	-3.905026	-2.311421	0.587047
H	-5.038475	1.754183	-0.345929
C	-5.971371	-0.759559	-0.160600
N	-7.057728	-1.109693	-0.360837

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	C4	1.446407
N1	C3	1.335783
N1	O2	1.350666
C3	H5	1.094236
C3	C6	1.503105
C4	H9	1.099974
C4	H7	1.100156
C4	H8	1.105775
C6	H12	1.098104
C6	H10	1.103213
C6	H11	1.098625
C13	C14	1.277875
C13	O15	1.203608
C14	C35	1.455105
Li16	O17	1.940439
Li16	O2	1.850650
Li16	O18	1.951731
Li16	O15	2.079717
O17	C19	1.414220
O17	C23	1.414963
O18	C31	1.417893
O18	C27	1.416615
C19	H22	1.098080
C19	H21	1.105355
C19	H20	1.105085
C23	H24	1.105031
C23	H26	1.105318
C23	H25	1.098395
C27	H30	1.104886
C27	H28	1.104691
C27	H29	1.099002
C31	H34	1.104816
C31	H33	1.098984
C31	H32	1.104089
C35	C36	1.409659
C35	C37	1.413743
C36	C38	1.391092
C36	H39	1.092916
C37	C40	1.387600
C37	H41	1.093713
C38	H44	1.092967
C38	C42	1.403141
C40	H43	1.092986
C40	C42	1.406183
C42	C45	1.441429
C45	N46	1.158818

Solvation input


CPCM Dielectric	-0.02638443975835Eh
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	-1041.00025120815553	Eh
Nuclear Repulsion	1884.57748085073217	Eh
Electronic Energy	-2925.55083051281781	Eh
One Electron Energy	-5160.45228245171347	Eh
Two Electron Energy	2234.90145193889566	Eh
Potential Energy	-2069.94828685846505	Eh
Kinetic Energy	1028.94803565030952	Eh
Virial Ratio	2.01171314307455

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	27.225338317	-23.859695295	3.365643022
y	-2.270764531	1.558486386	-0.712278145
z	-7.329845044	6.667822821	-0.662022223
μ [Debye]			8.904701120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1041.00025121	Eh
Dispersion correction	-0.09759187	Eh
Final Single Point Energy	-1041.10311728	Eh
CPCM Dielectric	-0.02638444	Eh
Nuclear Repulsion	1884.57748085	Eh
Zero point vibrational energy	0.37355038	Eh


Total enthalpy	-1040.69616979	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04696674	Eh
Rotational entropy	0.01661666	Eh
Translational entropy	0.02049317	Eh
Final entropy	0.08407658	Eh
Final Gibbs free energy	-1040.77750536	Eh

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