Pyridalyl_CONF12_water

Title:	Pyridalyl_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352019
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_CONF12_water
Cl	-0.502998	2.773717	-2.109785
Cl	-1.637788	2.159574	3.117283
Cl	5.477160	1.351627	-1.525839
Cl	3.650370	-0.289989	-3.029093
F	0.634272	-4.094074	-0.100066
F	0.616072	-3.700938	2.017771
F	-0.792284	-5.079951	1.172337
O	-1.918192	3.378082	0.366179
O	-3.641516	0.315500	0.197527
O	1.638173	-0.814865	0.833082
N	-2.145155	-1.183060	-0.677131
C	-4.000010	2.499507	-0.706873
C	-3.332143	3.154128	0.489096
C	-3.593005	1.071838	-1.013742
C	-1.062666	2.337507	0.480139
C	-0.292073	1.943291	-0.610436
C	-0.824001	1.660771	1.678206
C	-2.835275	-0.732864	0.348199
C	0.807355	0.234208	0.649340
C	0.637337	0.915455	-0.549141
C	0.082327	0.623916	1.771028
C	-2.776420	-1.303495	1.627296
C	-1.133055	-2.798139	0.750484
C	-1.912720	-2.349681	1.821371
C	-1.296177	-2.186413	-0.474237
C	-0.170007	-3.912143	0.952251
C	2.540107	-1.186228	-0.194175
C	3.634993	-0.178092	-0.337848
C	4.167951	0.237935	-1.475483
H	-5.073546	2.540965	-0.502607
H	-3.837102	3.090798	-1.610287
H	-3.559721	2.599936	1.399615
H	-3.749716	4.152099	0.616149
H	-2.597756	1.027276	-1.449255
H	-4.277987	0.633577	-1.743909
H	1.181622	0.657865	-1.446447
H	0.233780	0.114148	2.713250
H	-3.379612	-0.912742	2.434538
H	-1.833558	-2.803442	2.800852
H	-0.736305	-2.505686	-1.344499
H	2.017751	-1.385919	-1.133110
H	2.970719	-2.131078	0.140653
H	4.053047	0.210252	0.583851

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	1.726889
Cl2	C17	1.726846
Cl3	C29	1.719556
Cl4	C29	1.720552
F5	C26	1.336912
F6	C26	1.340843
F7	C26	1.341433
O8	C15	1.351927
O8	C13	1.436844
O9	C18	1.331087
O9	C14	1.428836
O10	C27	1.416564
O10	C19	1.350768
N11	C18	1.315387
N11	C25	1.329905
C12	H31	1.091934
C12	H30	1.093583
C12	C14	1.515935
C12	C13	1.518195
C13	H33	1.089246
C13	H32	1.089938
C14	H34	1.087280
C14	H35	1.092894
C15	C17	1.396530
C15	C16	1.392327
C16	C20	1.387086
C17	C21	1.380259
C18	C22	1.401846
C19	C20	1.389014
C19	C21	1.391302
C20	H36	1.080628
C21	H37	1.081935
C22	C24	1.370455
C22	H38	1.080818
C23	C24	1.398496
C23	C25	1.378680
C23	C26	1.486330
C24	H39	1.082381
C25	H40	1.082935
C27	C28	1.495244
C27	H42	1.090999
C27	H41	1.092855
C28	H43	1.084025
C28	C29	1.323381

Solvation input


CPCM Dielectric	-0.02543950Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3115.25942929	Eh
Nuclear Repulsion	3760.85012563	Eh
Electronic Energy	-6876.10955492	Eh
One Electron Energy	-11778.83201694	Eh
Two Electron Energy	4902.72246202	Eh
Potential Energy	-6222.97489821	Eh
Kinetic Energy	3107.71546892	Eh
Virial Ratio	2.00242749
Dispersion correction	-0.032690657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.39784	26.61143	-0.78641
y	8.84770	-9.30083	-0.45313
z	3.18348	-2.83065	0.35283
μ [Debye]			2.47517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25942929	Eh
Final Single Point Energy	-3115.29211994
CPCM Dielectric	-0.0254395	Eh
Nuclear Repulsion	3760.85012563	Eh
Dispersion correction	-0.032690657	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License