Pyridalyl_CONF32_octanol

Title:	Pyridalyl_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352031
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_CONF32_octanol
Cl	-0.354217	2.532567	-2.368063
Cl	-1.853418	2.839136	2.792988
Cl	5.375745	0.880015	-1.741447
Cl	3.432386	-1.038636	-2.662237
F	0.545064	-4.213410	-0.535785
F	0.973867	-3.924215	1.554227
F	-0.689624	-5.143208	0.959654
O	-1.914892	3.601024	-0.001550
O	-3.290790	0.433479	0.726831
O	1.607160	-0.430244	1.287183
N	-2.183652	-1.177257	-0.470509
C	-4.141369	2.451935	-0.265700
C	-3.107209	3.437152	-0.778988
C	-3.836318	0.976758	-0.475604
C	-1.082150	2.569922	0.232872
C	-0.286457	1.968610	-0.734694
C	-0.901466	2.124109	1.545661
C	-2.534197	-0.654576	0.684520
C	0.768777	0.543439	0.875565
C	0.619215	0.956710	-0.439839
C	0.012416	1.147979	1.877912
C	-2.134763	-1.187223	1.920078
C	-0.902404	-2.820110	0.686901
C	-1.311473	-2.281728	1.911766
C	-1.374576	-2.232566	-0.469509
C	-0.020982	-4.018507	0.659028
C	2.432315	-1.080037	0.339600
C	3.550693	-0.193856	-0.109045
C	4.046808	-0.131834	-1.334269
H	-4.404232	2.652186	0.775464
H	-5.039788	2.677879	-0.846393
H	-3.544358	4.435192	-0.781453
H	-2.860102	3.193131	-1.814446
H	-3.155560	0.834309	-1.316564
H	-4.752124	0.426054	-0.706623
H	1.183859	0.524208	-1.252382
H	0.130573	0.831803	2.905920
H	-2.462732	-0.736262	2.846417
H	-0.982979	-2.707114	2.851312
H	-1.105840	-2.615202	-1.447012
H	1.844276	-1.472330	-0.494536
H	2.852939	-1.935989	0.869248
H	4.020049	0.414910	0.655818

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	1.729316
Cl2	C17	1.724326
Cl3	C29	1.719217
Cl4	C29	1.721425
F5	C26	1.336403
F6	C26	1.341640
F7	C26	1.342539
O8	C15	1.345951
O8	C13	1.432789
O9	C18	1.325929
O9	C14	1.427796
O10	C27	1.414576
O10	C19	1.349212
N11	C25	1.329768
N11	C18	1.315359
C12	H30	1.092346
C12	H31	1.093349
C12	C14	1.520941
C12	C13	1.517763
C13	H32	1.089582
C13	H33	1.092145
C14	H34	1.091301
C14	H35	1.093318
C15	C16	1.389564
C15	C17	1.398146
C16	C20	1.389648
C17	C21	1.377825
C18	C22	1.403518
C19	C21	1.393646
C19	C20	1.386885
C20	H36	1.079864
C21	H37	1.082002
C22	C24	1.369605
C22	H38	1.081218
C23	C26	1.487897
C23	C25	1.380376
C23	C24	1.399102
C24	H39	1.082409
C25	H40	1.083578
C27	C28	1.495784
C27	H41	1.093374
C27	H42	1.090920
C28	C29	1.323310
C28	H43	1.084392

Solvation input


CPCM Dielectric	-0.02244476Eh
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	-3115.26832688	Eh
Nuclear Repulsion	3763.56608752	Eh
Electronic Energy	-6878.83441440	Eh
One Electron Energy	-11784.18211407	Eh
Two Electron Energy	4905.34769968	Eh
Potential Energy	-6222.99091287	Eh
Kinetic Energy	3107.72258599	Eh
Virial Ratio	2.00242806
Dispersion correction	-0.032580975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05054	26.18811	-0.86243
y	11.48273	-11.76589	-0.28316
z	5.66149	-5.39579	0.26571
μ [Debye]			2.40408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.26832688	Eh
Final Single Point Energy	-3115.30090785
CPCM Dielectric	-0.02244476	Eh
Nuclear Repulsion	3763.56608752	Eh
Dispersion correction	-0.032580975	Eh

Report data

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