Pyridalyl_CONF19_octanol

Title:	Pyridalyl_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352036
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_CONF19_octanol
Cl	-1.769167	3.721527	2.110523
Cl	-0.540495	1.310150	-2.541525
Cl	5.399082	0.913139	-1.142469
Cl	3.756211	-1.411445	-1.591524
F	0.788984	-3.480608	-0.909836
F	0.803575	-4.001935	1.181179
F	-0.665756	-4.857209	-0.139434
O	-1.989651	3.200591	-0.828427
O	-3.530257	0.448521	0.954219
O	1.560391	0.009936	1.917820
N	-2.569210	-1.100647	-0.432467
C	-3.932749	1.655736	-1.172197
C	-3.408215	3.015016	-0.707650
C	-4.474431	0.769119	-0.069082
C	-1.153032	2.389257	-0.153797
C	-0.928949	2.501952	1.220401
C	-0.376552	1.452550	-0.828880
C	-2.674603	-0.551103	0.761136
C	0.726149	0.770355	1.179371
C	-0.013596	1.714393	1.886659
C	0.560408	0.650870	-0.192641
C	-1.935202	-0.981526	1.868841
C	-0.921663	-2.592461	0.428222
C	-1.053164	-2.021183	1.693474
C	-1.707202	-2.092846	-0.596358
C	0.000433	-3.727295	0.148304
C	2.540683	-0.777856	1.266015
C	3.593476	0.082067	0.644731
C	4.164325	-0.116733	-0.532885
H	-4.775620	1.827465	-1.847050
H	-3.188754	1.127079	-1.767401
H	-3.732752	3.226694	0.314294
H	-3.815085	3.806285	-1.334742
H	-4.895465	-0.144690	-0.493760
H	-5.276719	1.285239	0.459982
H	0.132517	1.824984	2.953199
H	1.119288	-0.059737	-0.783993
H	-2.063628	-0.514196	2.835271
H	-0.480080	-2.376957	2.539055
H	-1.648860	-2.505191	-1.598053
H	2.091090	-1.470484	0.552651
H	2.987809	-1.380791	2.058365
H	3.937811	0.924751	1.234325

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	1.727902
Cl2	C17	1.726357
Cl3	C29	1.719550
Cl4	C29	1.721497
F5	C26	1.342508
F6	C26	1.336898
F7	C26	1.342873
O8	C15	1.346596
O8	C13	1.435740
O9	C18	1.329915
O9	C14	1.428773
O10	C19	1.348890
O10	C27	1.416488
N11	C18	1.318254
N11	C25	1.324529
C12	H31	1.089621
C12	H30	1.093320
C12	C13	1.529242
C12	C14	1.515378
C13	H33	1.088528
C13	H32	1.092932
C14	H34	1.092093
C14	H35	1.090850
C15	C16	1.396901
C15	C17	1.391430
C16	C20	1.379137
C17	C21	1.387582
C18	C22	1.399639
C19	C20	1.392367
C19	C21	1.387142
C20	H36	1.082168
C21	H37	1.080281
C22	C24	1.374639
C22	H38	1.081146
C23	C26	1.488779
C23	C25	1.384359
C23	C24	1.394458
C24	H39	1.081669
C25	H40	1.084816
C27	H41	1.091217
C27	H42	1.091454
C27	C28	1.494602
C28	H43	1.084575
C28	C29	1.323695

Solvation input


CPCM Dielectric	-0.02258515Eh
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	-3115.26877620	Eh
Nuclear Repulsion	3804.43506357	Eh
Electronic Energy	-6919.70383976	Eh
One Electron Energy	-11866.06063456	Eh
Two Electron Energy	4946.35679480	Eh
Potential Energy	-6222.98066541	Eh
Kinetic Energy	3107.71188922	Eh
Virial Ratio	2.00243166
Dispersion correction	-0.033328027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.60976	27.81831	-0.79145
y	10.61503	-10.92189	-0.30686
z	8.91511	-7.66274	1.25236
μ [Debye]			3.84557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.2687762	Eh
Final Single Point Energy	-3115.30210422
CPCM Dielectric	-0.02258515	Eh
Nuclear Repulsion	3804.43506357	Eh
Dispersion correction	-0.033328027	Eh

Report data

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