Pyridalyl_CONF14_octanol

Title:	Pyridalyl_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352040
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_CONF14_octanol
Cl	-2.478539	2.133430	-3.203122
Cl	-0.043661	2.762838	1.558491
Cl	5.458541	1.190736	-0.011462
Cl	3.818790	-0.428751	1.715935
F	0.445030	-4.087849	-0.563057
F	1.141543	-3.877030	1.464877
F	-0.631033	-5.017202	1.045981
O	-2.049642	3.394187	-0.621847
O	-3.150241	0.587563	1.120011
O	1.252513	-0.864457	-1.773748
N	-2.472652	-1.258504	-0.049236
C	-4.250521	2.457538	0.112615
C	-3.061308	3.359861	0.391939
C	-3.969691	0.970728	0.014665
C	-1.246411	2.330477	-0.822198
C	-1.306474	1.639739	-2.036912
C	-0.271363	1.908579	0.074325
C	-2.392874	-0.499573	1.023962
C	0.482242	0.179423	-1.404541
C	-0.465128	0.590130	-2.339055
C	0.578951	0.843234	-0.190047
C	-1.534211	-0.776867	2.095933
C	-0.784600	-2.677349	0.853994
C	-0.725846	-1.883014	2.002378
C	-1.679984	-2.318303	-0.136288
C	0.042172	-3.907119	0.703240
C	2.313697	-1.279222	-0.934076
C	3.440131	-0.295221	-0.947592
C	4.137982	0.096649	0.106886
H	-4.958930	2.648215	0.924308
H	-4.754162	2.757428	-0.809315
H	-2.630456	3.124728	1.365241
H	-3.415417	4.388993	0.446009
H	-3.484930	0.718259	-0.925758
H	-4.907394	0.408425	0.044312
H	-0.543954	0.076806	-3.288691
H	1.300714	0.568485	0.564844
H	-1.507297	-0.130365	2.962405
H	-0.051267	-2.118568	2.815101
H	-1.779914	-2.904643	-1.042759
H	2.662519	-2.219224	-1.364454
H	1.960259	-1.497569	0.075906
H	3.728990	0.093503	-1.917941

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	1.725547
Cl2	C17	1.727529
Cl3	C29	1.718985
Cl4	C29	1.722489
F5	C26	1.341069
F6	C26	1.337764
F7	C26	1.342744
O8	C15	1.347887
O8	C13	1.432623
O9	C14	1.428322
O9	C18	1.328418
O10	C27	1.415341
O10	C19	1.348820
N11	C25	1.326301
N11	C18	1.316850
C12	C14	1.516266
C12	C13	1.518696
C12	H30	1.094096
C12	H31	1.092494
C13	H32	1.090063
C13	H33	1.089692
C14	H34	1.087717
C14	H35	1.093778
C15	C16	1.398662
C15	C17	1.390133
C16	C20	1.378707
C17	C21	1.388483
C18	C22	1.401184
C19	C21	1.387441
C19	C20	1.392662
C20	H36	1.082369
C21	H37	1.079949
C22	C24	1.373233
C22	H38	1.081417
C23	C24	1.397571
C23	C25	1.382492
C23	C26	1.489501
C24	H39	1.082156
C25	H40	1.084191
C27	C28	1.495759
C27	H42	1.092089
C27	H41	1.091103
C28	H43	1.084492
C28	C29	1.323813

Solvation input


CPCM Dielectric	-0.02144554Eh
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	-3115.27180949	Eh
Nuclear Repulsion	3787.63093811	Eh
Electronic Energy	-6902.90274760	Eh
One Electron Energy	-11832.14811181	Eh
Two Electron Energy	4929.24536421	Eh
Potential Energy	-6222.97802940	Eh
Kinetic Energy	3107.70621990	Eh
Virial Ratio	2.00243446
Dispersion correction	-0.033053973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.40114	26.97241	-0.42873
y	10.01091	-10.22516	-0.21425
z	-2.05271	2.63746	0.58474
μ [Debye]			1.92177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27180949	Eh
Final Single Point Energy	-3115.30486347
CPCM Dielectric	-0.02144554	Eh
Nuclear Repulsion	3787.63093811	Eh
Dispersion correction	-0.033053973	Eh

Report data

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