TSCD15

Title:	TSCD15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484828
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F3LiNO4
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
TSCD15
N	0.926161	1.272439	-1.569391
O	2.191582	0.967380	-1.212092
C	0.169298	1.984740	-0.730837
C	0.308995	0.313263	-2.458505
H	-0.824069	2.206923	-1.133014
C	0.824416	3.069617	0.077387
H	0.943567	0.183707	-3.347876
H	0.204499	-0.664811	-1.952216
H	-0.685205	0.666937	-2.768863
H	1.239968	3.827738	-0.607940
H	0.088370	3.551647	0.735395
H	1.652635	2.678612	0.683317
C	0.490987	0.334711	1.349798
C	-0.527933	0.713406	0.682178
O	1.542095	0.115923	1.898000
Li	2.739963	-0.049272	0.227645
O	2.759910	-1.947625	-0.130309
O	4.550870	0.424326	0.782819
C	2.953613	-2.928231	0.868994
H	2.158568	-3.694847	0.827100
H	3.935251	-3.422776	0.751464
H	2.916529	-2.424699	1.844772
C	2.787163	-2.454230	-1.450513
H	1.947101	-3.152090	-1.621113
H	2.695691	-1.598001	-2.131903
H	3.736253	-2.984831	-1.649727
C	5.523541	0.123307	-0.201462
H	6.540346	0.160530	0.228939
H	5.324752	-0.894347	-0.566026
H	5.463718	0.831051	-1.047723
C	4.694283	1.722341	1.331725
H	4.600325	2.496607	0.549279
H	3.900048	1.859014	2.078618
H	5.676174	1.829680	1.827005
C	-1.887973	0.233455	0.473062
C	-2.922111	1.131943	0.149917
C	-2.195649	-1.139553	0.570767
C	-4.211933	0.662456	-0.059830
H	-2.742091	2.206527	0.076525
C	-3.493529	-1.577428	0.360733
H	-1.422485	-1.874402	0.806228
C	-4.520453	-0.690662	0.040011
F	-3.792783	-2.879217	0.453720
F	-5.767038	-1.129616	-0.163959
F	-5.200198	1.514542	-0.359676

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	1.335435
N1	C4	1.446180
N1	O2	1.349820
C3	H5	1.094481
C3	C6	1.503118
C4	H8	1.106290
C4	H7	1.100203
C4	H9	1.099928
C6	H10	1.103224
C6	H11	1.098677
C6	H12	1.098172
C13	C14	1.275666
C13	O15	1.205496
C14	C35	1.457323
Li16	O15	2.062102
Li16	O17	1.931909
Li16	O2	1.845846
Li16	O18	1.952408
O17	C19	1.413406
O17	C23	1.414330
O18	C31	1.416583
O18	C27	1.416160
C19	H22	1.098664
C19	H21	1.105442
C19	H20	1.105238
C23	H26	1.105439
C23	H25	1.098084
C23	H24	1.105358
C27	H30	1.104825
C27	H28	1.104773
C27	H29	1.099110
C31	H34	1.104959
C31	H33	1.098789
C31	H32	1.104779
C35	C37	1.410447
C35	C36	1.407531
C36	C38	1.388543
C36	H39	1.092028
C37	C40	1.385764
C37	H41	1.092350
C38	F45	1.338890
C38	C42	1.391431
C40	F43	1.338975
C40	C42	1.394198
C42	F44	1.337258

Solvation input


CPCM Dielectric	-0.02010158456399Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1246.27557505764639	Eh
Nuclear Repulsion	2115.46547156816996	Eh
Electronic Energy	-3361.72147142763561	Eh
One Electron Energy	-5913.87818006705766	Eh
Two Electron Energy	2552.15670863942205	Eh
Potential Energy	-2479.92107852402569	Eh
Kinetic Energy	1233.64550346637907	Eh
Virial Ratio	2.01023800723610

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	58.103516460	-55.137565739	2.965950721
y	4.836586176	-5.360782100	-0.524195923
z	-6.393121430	5.795571165	-0.597550265
μ [Debye]			7.804897504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1246.27557506	Eh
Dispersion correction	-0.09215423	Eh
Final Single Point Energy	-1246.36792676	Eh
CPCM Dielectric	-0.02010158	Eh
Nuclear Repulsion	2115.46547157	Eh
Zero point vibrational energy	0.35001234	Eh


Total enthalpy	-1245.9880687	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04880568	Eh
Rotational entropy	0.01682765	Eh
Translational entropy	0.020618	Eh
Final entropy	0.08625133	Eh
Final Gibbs free energy	-1246.07333862	Eh

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