Pyridalyl_CONF12_octanol

Title:	Pyridalyl_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352043
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl4F3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyridalyl_CONF12_octanol
Cl	-0.507780	2.760486	-2.134503
Cl	-1.601587	2.200931	3.106466
Cl	5.494568	1.378803	-1.517595
Cl	3.698935	-0.294830	-3.024390
F	0.615376	-4.107682	-0.096987
F	0.567879	-3.765236	2.029057
F	-0.841420	-5.108677	1.128017
O	-1.914379	3.375022	0.339905
O	-3.639732	0.320244	0.219654
O	1.650594	-0.803046	0.824718
N	-2.130453	-1.162274	-0.651641
C	-4.009871	2.494607	-0.698587
C	-3.325536	3.156814	0.484137
C	-3.604573	1.065046	-0.998529
C	-1.057137	2.341608	0.460500
C	-0.289971	1.939949	-0.630323
C	-0.806332	1.678729	1.664382
C	-2.839479	-0.730136	0.367540
C	0.819741	0.243152	0.638041
C	0.642486	0.915173	-0.564659
C	0.101393	0.643016	1.760801
C	-2.799202	-1.323066	1.637996
C	-1.152549	-2.813989	0.755749
C	-1.942538	-2.376826	1.824177
C	-1.295747	-2.177970	-0.459963
C	-0.203696	-3.942606	0.947046
C	2.562671	-1.169489	-0.193250
C	3.651091	-0.153862	-0.334840
C	4.194417	0.254555	-1.470531
H	-5.081393	2.536534	-0.481215
H	-3.859124	3.079983	-1.608300
H	-3.544653	2.609363	1.401103
H	-3.738567	4.157503	0.609648
H	-2.614941	1.016534	-1.446965
H	-4.297934	0.618149	-1.716486
H	1.184669	0.652198	-1.461705
H	0.262273	0.143945	2.707523
H	-3.413564	-0.946165	2.443855
H	-1.879669	-2.847490	2.797180
H	-0.726699	-2.484671	-1.329385
H	2.051545	-1.376803	-1.136812
H	2.998313	-2.110314	0.147879
H	4.054794	0.247976	0.587762

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.727217
Cl2	C17	1.727638
Cl3	C29	1.719460
Cl4	C29	1.720989
F5	C26	1.337211
F6	C26	1.340722
F7	C26	1.341329
O8	C15	1.348092
O8	C13	1.435194
O9	C18	1.328749
O9	C14	1.428263
O10	C27	1.415070
O10	C19	1.348961
N11	C18	1.314607
N11	C25	1.328576
C12	H31	1.092230
C12	H30	1.094152
C12	C14	1.515875
C12	C13	1.518443
C13	H33	1.089828
C13	H32	1.090203
C14	H34	1.087575
C14	H35	1.093585
C15	C17	1.397012
C15	C16	1.392756
C16	C20	1.387067
C17	C21	1.380566
C18	C22	1.402586
C19	C20	1.389071
C19	C21	1.391584
C20	H36	1.080652
C21	H37	1.082237
C22	C24	1.370747
C22	H38	1.081159
C23	C24	1.398833
C23	C25	1.379486
C23	C26	1.486840
C24	H39	1.082687
C25	H40	1.083409
C27	C28	1.495394
C27	H41	1.092949
C27	H42	1.091469
C28	H43	1.084271
C28	C29	1.323556

Solvation input


CPCM Dielectric	-0.02168754Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3115.27216056	Eh
Nuclear Repulsion	3752.93921130	Eh
Electronic Energy	-6868.21137187	Eh
One Electron Energy	-11763.01045199	Eh
Two Electron Energy	4894.79908012	Eh
Potential Energy	-6222.98716192	Eh
Kinetic Energy	3107.71500135	Eh
Virial Ratio	2.00243174
Dispersion correction	-0.032418027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.45406	26.65307	-0.80100
y	8.88275	-9.26701	-0.38426
z	3.30718	-2.96871	0.33847
μ [Debye]			2.41646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27216056	Eh
Final Single Point Energy	-3115.30457859
CPCM Dielectric	-0.02168754	Eh
Nuclear Repulsion	3752.9392113	Eh
Dispersion correction	-0.032418027	Eh

Report data

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