Pyridalyl_CONF13_octanol

Title:	Pyridalyl_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352042
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_CONF13_octanol
Cl	-3.046316	0.353449	2.827613
Cl	0.111326	3.805222	0.175011
Cl	3.914880	-0.146129	-2.830942
Cl	4.592635	1.502263	-0.567196
F	1.148797	-3.784304	-1.189551
F	0.323012	-4.023212	0.785407
F	-0.586357	-5.016134	-0.886709
O	-2.345665	2.954403	1.476303
O	-3.187920	0.608134	-1.070788
O	1.603231	-0.888691	1.527773
N	-1.209974	-0.464549	-1.501336
C	-3.377232	2.972416	-0.802448
C	-3.544913	2.836370	0.701195
C	-2.633428	1.850664	-1.504780
C	-1.407425	1.988041	1.437212
C	-1.568174	0.727852	2.017663
C	-0.158122	2.255244	0.885350
C	-2.420323	-0.472793	-0.987954
C	0.674319	0.085918	1.453587
C	-0.560297	-0.216221	2.021809
C	0.880002	1.336220	0.884755
C	-2.970902	-1.586421	-0.337342
C	-0.883202	-2.690135	-0.715701
C	-2.183608	-2.699409	-0.197936
C	-0.453945	-1.549443	-1.364348
C	0.000022	-3.870824	-0.509728
C	2.936987	-0.625281	1.127135
C	3.091556	-0.726595	-0.356202
C	3.772764	0.099403	-1.134312
H	-4.391476	3.046112	-1.206380
H	-2.881115	3.912968	-1.051881
H	-4.074593	1.913745	0.942384
H	-4.167716	3.657313	1.055683
H	-1.564818	1.884606	-1.303144
H	-2.752869	1.940845	-2.587916
H	-0.717170	-1.182838	2.482583
H	1.820427	1.622925	0.437469
H	-3.977992	-1.552073	0.054525
H	-2.575737	-3.569155	0.314473
H	0.532329	-1.484688	-1.806678
H	3.531115	-1.412985	1.594354
H	3.293232	0.325671	1.530628
H	2.638274	-1.592841	-0.821771

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	1.726586
Cl2	C17	1.726156
Cl3	C29	1.720185
Cl4	C29	1.720995
F5	C26	1.337658
F6	C26	1.343473
F7	C26	1.340780
O8	C13	1.432801
O8	C15	1.347471
O9	C14	1.428178
O9	C18	1.328333
O10	C27	1.417322
O10	C19	1.348423
N11	C18	1.314752
N11	C25	1.329414
C12	C14	1.518171
C12	C13	1.519068
C12	H31	1.092239
C12	H30	1.094204
C13	H33	1.089721
C13	H32	1.090857
C14	H35	1.093427
C14	H34	1.087997
C15	C16	1.396725
C15	C17	1.391656
C16	C20	1.380980
C17	C21	1.386473
C18	C22	1.402355
C19	C21	1.388931
C19	C20	1.392279
C20	H36	1.082252
C21	H37	1.080122
C22	C24	1.370404
C22	H38	1.081189
C23	C24	1.399722
C23	C26	1.488804
C23	C25	1.380646
C24	H39	1.082953
C25	H40	1.082860
C27	H42	1.092715
C27	C28	1.494806
C27	H41	1.091677
C28	H43	1.082867
C28	C29	1.323545

Solvation input


CPCM Dielectric	-0.02188277Eh
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	-3115.27132476	Eh
Nuclear Repulsion	3795.74516025	Eh
Electronic Energy	-6911.01648501	Eh
One Electron Energy	-11848.54961770	Eh
Two Electron Energy	4937.53313268	Eh
Potential Energy	-6222.96687865	Eh
Kinetic Energy	3107.69555389	Eh
Virial Ratio	2.00243775
Dispersion correction	-0.033162368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.59846	22.10529	-0.49317
y	11.64069	-11.80122	-0.16053
z	1.37921	-1.47264	-0.09343
μ [Debye]			1.33949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27132476	Eh
Final Single Point Energy	-3115.30448713
CPCM Dielectric	-0.02188277	Eh
Nuclear Repulsion	3795.74516025	Eh
Dispersion correction	-0.033162368	Eh

Report data

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