C15-freq

Title:	C15-freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484805
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F3LiNO4
Calculation type:	Single point Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
C15-freq
N	1.305528	1.210894	-1.695460
O	2.556938	0.947395	-1.447081
C	0.765863	2.347607	-1.411495
C	0.543873	0.113391	-2.296615
H	-0.291964	2.459489	-1.658946
C	1.554614	3.420757	-0.756997
H	1.046955	-0.180658	-3.227466
H	0.554840	-0.726087	-1.588986
H	-0.487300	0.429758	-2.494722
H	2.433864	3.681868	-1.368846
H	0.937567	4.315144	-0.600388
H	1.931387	3.057246	0.213753
C	0.382330	0.516840	1.346194
C	-0.796925	0.215724	1.139468
O	1.568594	0.813929	1.553400
Li	2.868243	0.194583	0.298646
O	2.654405	-1.733243	0.138821
O	4.714773	0.625972	0.758386
C	1.990637	-2.526209	1.105017
H	1.008397	-2.865257	0.728990
H	2.598805	-3.410027	1.370378
H	1.839791	-1.907509	1.999677
C	2.958133	-2.424165	-1.056978
H	2.043270	-2.841384	-1.516172
H	3.412406	-1.706188	-1.753276
H	3.666338	-3.250686	-0.864106
C	5.701160	0.007156	-0.046797
H	6.706993	0.152771	0.386172
H	5.480150	-1.068610	-0.079937
H	5.689901	0.415208	-1.073777
C	4.925804	2.015747	0.935036
H	4.918530	2.544784	-0.034449
H	4.111682	2.398212	1.565997
H	5.890952	2.201633	1.439527
C	-2.142559	-0.150982	0.822390
C	-3.240516	0.476367	1.453818
C	-2.413789	-1.152093	-0.138477
C	-4.537128	0.109463	1.127560
H	-3.087605	1.254930	2.203792
C	-3.722417	-1.495074	-0.441477
H	-1.604262	-1.669739	-0.656526
C	-4.804287	-0.876174	0.179949
F	-3.976480	-2.444076	-1.353402
F	-6.062614	-1.218359	-0.124033
F	-5.577869	0.705033	1.725590

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	1.464930
N1	C3	1.289958
N1	O2	1.302747
C3	C6	1.483963
C3	H5	1.092130
C4	H9	1.096655
C4	H7	1.098198
C4	H8	1.097990
C6	H10	1.102551
C6	H12	1.102930
C6	H11	1.097817
C13	C14	1.234524
C13	O15	1.240330
C14	C35	1.430295
Li16	O18	1.951187
Li16	O2	1.926447
Li16	O15	1.909734
Li16	O17	1.946223
O17	C19	1.415245
O17	C23	1.414058
O18	C31	1.416762
O18	C27	1.415702
C19	H21	1.105178
C19	H22	1.098162
C19	H20	1.105054
C23	H25	1.098493
C23	H24	1.105398
C23	H26	1.105392
C27	H28	1.104702
C27	H29	1.098734
C27	H30	1.105134
C31	H34	1.104797
C31	H33	1.098720
C31	H32	1.104461
C35	C37	1.413879
C35	C36	1.413428
C36	H39	1.091789
C36	C38	1.386458
C37	H41	1.091635
C37	C40	1.386345
C38	C42	1.393133
C38	F45	1.339957
C40	F43	1.340433
C40	C42	1.392713
C42	F44	1.338986

Solvation input


CPCM Dielectric	-0.02961101534757Eh
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	-1246.30438261162817	Eh
Nuclear Repulsion	2067.13278277906147	Eh
Electronic Energy	-3313.40753084645530	Eh
One Electron Energy	-5817.38892097090957	Eh
Two Electron Energy	2503.98139012445426	Eh
Potential Energy	-2479.97291731180167	Eh
Kinetic Energy	1233.66853470017350	Eh
Virial Ratio	2.01024249833406

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	60.686683131	-56.838472591	3.848210540
y	6.459778216	-6.342542738	0.117235478
z	-7.794914434	5.453132103	-2.341782331
μ [Debye]			11.454012192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1246.30438261	Eh
Dispersion correction	-0.08848751	Eh
Final Single Point Energy	-1246.39287012	Eh
CPCM Dielectric	-0.02961102	Eh
Nuclear Repulsion	2067.13278278	Eh
Zero point vibrational energy	0.35056104	Eh


Total enthalpy	-1246.01132735	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.05135982	Eh
Rotational entropy	0.01692	Eh
Translational entropy	0.020618	Eh
Final entropy	0.08889782	Eh
Final Gibbs free energy	-1246.10022517	Eh

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