Pyridalyl_CONF66_octanol

Title:	Pyridalyl_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352025
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_CONF66_octanol
Cl	-2.009462	1.930174	-3.082631
Cl	-1.755553	3.983326	1.881822
Cl	5.632229	-2.256455	0.032750
Cl	3.710726	-2.440144	-2.114786
F	1.696025	-2.445761	2.173813
F	0.478102	-4.181315	1.821698
F	1.597448	-3.318245	0.207451
O	-3.010094	3.482607	-0.704996
O	-3.530372	0.171509	0.235754
O	1.684361	0.757837	0.216535
N	-1.902887	-0.536887	1.682698
C	-4.787492	2.191771	0.491281
C	-4.236161	2.743501	-0.811729
C	-3.958542	1.135039	1.198172
C	-1.857858	2.804843	-0.533496
C	-1.275243	2.017364	-1.520616
C	-1.138960	2.932247	0.658432
C	-2.470339	-0.586457	0.495750
C	0.555540	1.420324	-0.097006
C	-0.093284	1.318948	-1.319970
C	0.042209	2.259297	0.888976
C	-2.011655	-1.413841	-0.537680
C	-0.292646	-2.138224	0.957686
C	-0.912552	-2.198741	-0.293039
C	-0.832064	-1.289795	1.906328
C	0.868606	-3.012067	1.287325
C	2.318675	-0.004242	-0.792561
C	3.546266	-0.591733	-0.180646
C	4.203119	-1.623866	-0.682942
H	-4.968732	2.999062	1.204570
H	-5.769583	1.780005	0.240368
H	-4.950225	3.462692	-1.212285
H	-4.145918	1.945633	-1.549421
H	-4.560984	0.644348	1.967855
H	-3.101975	1.573209	1.706074
H	0.293985	0.710240	-2.124552
H	0.562639	2.368597	1.831410
H	-2.507399	-1.423543	-1.498608
H	-0.538534	-2.846184	-1.075360
H	-0.399251	-1.204974	2.896611
H	2.588859	0.635277	-1.642963
H	1.651239	-0.785925	-1.170491
H	3.940654	-0.116304	0.709741

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	1.728170
Cl2	C17	1.726742
Cl3	C29	1.718936
Cl4	C29	1.720156
F5	C26	1.338352
F6	C26	1.343573
F7	C26	1.338314
O8	C15	1.347748
O8	C13	1.435587
O9	C18	1.328827
O9	C14	1.427574
O10	C19	1.345895
O10	C27	1.414706
N11	C25	1.327984
N11	C18	1.316550
C12	H30	1.092405
C12	C13	1.518620
C12	H31	1.094080
C12	C14	1.517740
C13	H33	1.090379
C13	H32	1.089756
C14	H35	1.087963
C14	H34	1.093675
C15	C17	1.397762
C15	C16	1.390672
C16	C20	1.387469
C17	C21	1.378830
C18	C22	1.401047
C19	C21	1.392675
C19	C20	1.388125
C20	H36	1.080673
C21	H37	1.082116
C22	H38	1.081313
C22	C24	1.372569
C23	C25	1.382290
C23	C26	1.490225
C23	C24	1.397233
C24	H39	1.082173
C25	H40	1.084058
C27	H42	1.095139
C27	H41	1.097801
C27	C28	1.492168
C28	H43	1.083681
C28	C29	1.322519

Solvation input


CPCM Dielectric	-0.02308994Eh
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	-3115.27222066	Eh
Nuclear Repulsion	3755.49689758	Eh
Electronic Energy	-6870.76911824	Eh
One Electron Energy	-11767.79948332	Eh
Two Electron Energy	4897.03036508	Eh
Potential Energy	-6222.97968184	Eh
Kinetic Energy	3107.70746118	Eh
Virial Ratio	2.00243419
Dispersion correction	-0.032442476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.56176	30.59580	-0.96596
y	16.79653	-16.84680	-0.05027
z	0.81734	-1.50334	-0.68600
μ [Debye]			3.01415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27222066	Eh
Final Single Point Energy	-3115.30466314
CPCM Dielectric	-0.02308994	Eh
Nuclear Repulsion	3755.49689758	Eh
Dispersion correction	-0.032442476	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License