Pyridalyl_CONF68_octanol

Title:	Pyridalyl_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352024
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_CONF68_octanol
Cl	-2.450782	2.298393	2.667196
Cl	-1.003957	3.438462	-2.385167
Cl	5.721651	-2.424771	0.198023
Cl	4.367243	-1.549876	-2.191110
F	1.315468	-2.572930	1.565133
F	0.345783	-4.195284	0.549756
F	1.309682	-2.646402	-0.588475
O	-2.774216	3.496649	-0.068975
O	-4.234980	-0.119568	0.351726
O	1.759037	0.475227	0.713518
N	-2.350079	-0.859216	-0.725921
C	-3.994744	1.701870	-1.288037
C	-4.017487	2.788235	-0.213855
C	-4.727599	0.441352	-0.868249
C	-1.664834	2.755788	0.125146
C	-1.374817	2.111128	1.330188
C	-0.717214	2.632832	-0.885905
C	-3.067537	-0.755499	0.372327
C	0.682204	1.239997	0.463053
C	-0.229831	1.363043	1.508476
C	0.448210	1.894479	-0.739557
C	-2.671911	-1.307190	1.600005
C	-0.713812	-2.102890	0.480497
C	-1.484455	-1.992319	1.642485
C	-1.194547	-1.514101	-0.672155
C	0.562084	-2.870763	0.497505
C	2.748718	0.344205	-0.290814
C	3.784763	-0.581739	0.248477
C	4.513556	-1.408781	-0.483011
H	-4.465065	2.062214	-2.205103
H	-2.976433	1.430902	-1.561295
H	-4.313883	2.377521	0.752993
H	-4.739787	3.564705	-0.461401
H	-4.693128	-0.300063	-1.669117
H	-5.775956	0.654258	-0.657120
H	-0.034995	0.872982	2.453269
H	1.140217	1.837643	-1.567799
H	-3.290960	-1.198356	2.479574
H	-1.158612	-2.433969	2.575619
H	-0.643312	-1.561734	-1.603486
H	3.200005	1.320253	-0.509829
H	2.315770	-0.035132	-1.220313
H	3.978839	-0.538758	1.313280

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	1.726372
Cl2	C17	1.725992
Cl3	C29	1.719167
Cl4	C29	1.720150
F5	C26	1.340195
F6	C26	1.343083
F7	C26	1.337383
O8	C15	1.348068
O8	C13	1.438250
O9	C18	1.329570
O9	C14	1.430260
O10	C27	1.416093
O10	C19	1.344312
N11	C18	1.315922
N11	C25	1.329293
C12	C13	1.527931
C12	H31	1.088600
C12	H30	1.091815
C12	C14	1.517302
C13	H33	1.088991
C13	H32	1.091481
C14	H35	1.090393
C14	H34	1.091913
C15	C16	1.397076
C15	C17	1.391160
C16	C20	1.379279
C17	C21	1.387370
C18	C22	1.402881
C19	C20	1.392788
C19	C21	1.389018
C20	H36	1.082014
C21	H37	1.080782
C22	C24	1.371590
C22	H38	1.081068
C23	C26	1.489238
C23	C24	1.398690
C23	C25	1.380719
C24	H39	1.082574
C25	H40	1.083285
C27	H41	1.097405
C27	H42	1.093302
C27	C28	1.490502
C28	H43	1.083198
C28	C29	1.322956

Solvation input


CPCM Dielectric	-0.02330010Eh
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	-3115.27139115	Eh
Nuclear Repulsion	3751.68272050	Eh
Electronic Energy	-6866.95411165	Eh
One Electron Energy	-11760.68123078	Eh
Two Electron Energy	4893.72711913	Eh
Potential Energy	-6222.98096087	Eh
Kinetic Energy	3107.70956972	Eh
Virial Ratio	2.00243325
Dispersion correction	-0.031831307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.83250	30.97863	-0.85386
y	13.98243	-13.95531	0.02712
z	-0.93459	0.94533	0.01075
μ [Debye]			2.17162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27139115	Eh
Final Single Point Energy	-3115.30322245
CPCM Dielectric	-0.0233001	Eh
Nuclear Repulsion	3751.6827205	Eh
Dispersion correction	-0.031831307	Eh

Report data

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