Pyridalyl_CONF43_octanol

Title:	Pyridalyl_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352027
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_CONF43_octanol
Cl	-1.130094	3.839844	2.280336
Cl	-0.819251	1.338516	-2.470447
Cl	5.115038	0.696203	-2.433233
Cl	3.419352	-1.628795	-2.278706
F	0.794517	-2.787918	2.308750
F	-0.557206	-4.436420	2.060710
F	0.803272	-3.923824	0.476744
O	-1.914448	3.300458	-0.477314
O	-3.999505	-0.124226	-0.539656
O	2.105515	0.108586	1.520723
N	-2.660593	-0.793734	1.202491
C	-3.759955	2.040850	0.606863
C	-3.218274	2.716279	-0.649701
C	-4.641288	0.844795	0.294296
C	-0.938412	2.483803	-0.032571
C	-0.447589	2.620021	1.268417
C	-0.340525	1.504166	-0.818627
C	-3.002363	-0.866670	-0.068227
C	1.128931	0.844314	0.953240
C	0.571347	1.831353	1.761893
C	0.671708	0.679549	-0.348132
C	-2.371704	-1.722081	-0.979791
C	-1.017855	-2.483509	0.836769
C	-1.375196	-2.542808	-0.511612
C	-1.687523	-1.581294	1.643829
C	0.004610	-3.401533	1.415291
C	2.901966	-0.735643	0.709286
C	3.773734	0.059121	-0.209628
C	4.058420	-0.252147	-1.464740
H	-2.951747	1.706905	1.257155
H	-4.354495	2.742277	1.196081
H	-3.852779	3.548819	-0.950997
H	-3.192700	2.018453	-1.487835
H	-5.518647	1.145675	-0.278854
H	-4.991023	0.381753	1.219353
H	0.934662	1.970527	2.771738
H	1.078702	-0.067250	-1.014212
H	-2.671619	-1.741965	-2.018262
H	-0.884565	-3.221313	-1.196675
H	-1.445175	-1.481428	2.696008
H	2.296460	-1.472126	0.176404
H	3.530728	-1.287195	1.410944
H	4.239649	0.945599	0.207529

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	1.725619
Cl2	C17	1.727752
Cl3	C29	1.718659
Cl4	C29	1.722239
F5	C26	1.341173
F6	C26	1.342831
F7	C26	1.338477
O8	C15	1.348098
O8	C13	1.439078
O9	C14	1.430511
O9	C18	1.329572
O10	C19	1.347980
O10	C27	1.416152
N11	C25	1.327364
N11	C18	1.317896
C12	C14	1.518221
C12	H30	1.089770
C12	H31	1.092088
C12	C13	1.525967
C13	H33	1.090910
C13	H32	1.089265
C14	H34	1.090316
C14	H35	1.091995
C15	C17	1.391058
C15	C16	1.397152
C16	C20	1.379763
C17	C21	1.387795
C18	C22	1.400146
C19	C20	1.392503
C19	C21	1.389161
C20	H36	1.082199
C21	H37	1.080285
C22	H38	1.081095
C22	C24	1.373249
C23	C25	1.383399
C23	C24	1.396188
C23	C26	1.490936
C24	H39	1.081850
C25	H40	1.084337
C27	C28	1.495337
C27	H42	1.091730
C27	H41	1.092249
C28	H43	1.084869
C28	C29	1.324100

Solvation input


CPCM Dielectric	-0.02244119Eh
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	-3115.27086453	Eh
Nuclear Repulsion	3757.41358946	Eh
Electronic Energy	-6872.68445399	Eh
One Electron Energy	-11771.82742861	Eh
Two Electron Energy	4899.14297462	Eh
Potential Energy	-6222.95211651	Eh
Kinetic Energy	3107.68125199	Eh
Virial Ratio	2.00244221
Dispersion correction	-0.031465155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.76923	26.21023	-0.55900
y	9.44125	-10.05185	-0.61060
z	5.84394	-5.88515	-0.04121
μ [Debye]			2.10679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27086453	Eh
Final Single Point Energy	-3115.30232968
CPCM Dielectric	-0.02244119	Eh
Nuclear Repulsion	3757.41358946	Eh
Dispersion correction	-0.031465155	Eh

Report data

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