Pyridalyl_CONF92_octanol

Title:	Pyridalyl_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352023
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_CONF92_octanol
Cl	-2.575549	2.641010	2.826413
Cl	-0.425784	3.478336	-2.026751
Cl	3.534636	-2.273533	-2.395437
Cl	5.364161	-1.191111	-0.443002
F	1.420517	-2.970180	1.461264
F	-0.075511	-4.498384	1.268497
F	1.209516	-4.036780	-0.395986
O	-2.569902	3.631021	0.077530
O	-3.186168	0.316682	-0.926565
O	1.679589	0.405342	1.456170
N	-2.287709	-1.041455	0.685118
C	-4.553691	2.220025	-0.446844
C	-3.486292	3.182658	-0.933962
C	-4.072478	0.870638	0.047020
C	-1.503227	2.861815	0.369796
C	-1.371598	2.291910	1.638859
C	-0.442474	2.654614	-0.506970
C	-2.301606	-0.603251	-0.557419
C	0.697417	1.236611	1.051604
C	-0.304579	1.488913	1.984960
C	0.643404	1.849037	-0.193903
C	-1.418697	-1.068281	-1.539582
C	-0.464736	-2.477689	0.139845
C	-0.499842	-2.024147	-1.179500
C	-1.382099	-1.946907	1.028926
C	0.521067	-3.492277	0.610857
C	2.882525	0.317237	0.716309
C	2.747035	-0.593042	-0.466576
C	3.744840	-1.262794	-1.019257
H	-5.141242	2.672439	0.355489
H	-5.239107	2.083852	-1.288784
H	-3.969994	4.090738	-1.293111
H	-2.951751	2.752739	-1.781329
H	-4.923546	0.198095	0.187626
H	-3.577655	0.954362	1.011248
H	-0.243693	1.051795	2.972924
H	1.424632	1.729309	-0.931653
H	-1.466495	-0.687239	-2.550613
H	0.187676	-2.402436	-1.924482
H	-1.403281	-2.263026	2.066333
H	3.625114	-0.062227	1.418463
H	3.222367	1.311024	0.401862
H	1.769275	-0.688813	-0.922266

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	1.726746
Cl2	C17	1.728737
Cl3	C29	1.720363
Cl4	C29	1.720293
F5	C26	1.343424
F6	C26	1.341882
F7	C26	1.335731
O8	C15	1.347180
O8	C13	1.436634
O9	C14	1.428384
O9	C18	1.328531
O10	C27	1.414995
O10	C19	1.348830
N11	C25	1.325963
N11	C18	1.317617
C12	H31	1.094167
C12	C13	1.517658
C12	H30	1.092535
C12	C14	1.515359
C13	H32	1.089755
C13	H33	1.090227
C14	H35	1.087012
C14	H34	1.093801
C15	C16	1.397369
C15	C17	1.391707
C16	C20	1.379536
C17	C21	1.387839
C18	C22	1.400152
C19	C20	1.392410
C19	C21	1.388982
C20	H36	1.082059
C21	H37	1.081169
C22	H38	1.081509
C22	C24	1.373912
C23	C26	1.490989
C23	C25	1.383383
C23	C24	1.395566
C24	H39	1.082027
C25	H40	1.084709
C27	H41	1.090161
C27	H42	1.096349
C27	C28	1.498727
C28	C29	1.322739
C28	H43	1.082977

Solvation input


CPCM Dielectric	-0.02317824Eh
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	-3115.27033152	Eh
Nuclear Repulsion	3766.93660474	Eh
Electronic Energy	-6882.20693626	Eh
One Electron Energy	-11790.60385731	Eh
Two Electron Energy	4908.39692105	Eh
Potential Energy	-6222.96005280	Eh
Kinetic Energy	3107.68972128	Eh
Virial Ratio	2.00243931
Dispersion correction	-0.032277703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.03759	27.55733	-0.48026
y	17.15481	-16.74145	0.41336
z	-1.53012	0.55127	-0.97885
μ [Debye]			2.96386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27033152	Eh
Final Single Point Energy	-3115.30260922
CPCM Dielectric	-0.02317824	Eh
Nuclear Repulsion	3766.93660474	Eh
Dispersion correction	-0.032277703	Eh

Report data

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