Pyridalyl_CONF131_water

Title:	Pyridalyl_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352017
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_CONF131_water
Cl	-1.320901	4.391136	-0.888358
Cl	-2.574964	-0.606545	-2.435302
Cl	6.258010	-0.567701	0.520080
Cl	3.645198	-0.214910	1.671898
F	0.031235	-4.511339	1.628392
F	0.574712	-3.604577	-0.237455
F	1.548042	-2.982467	1.577251
O	-3.108001	2.292199	-1.859722
O	-3.498267	0.582429	1.540715
O	2.126106	0.778882	-1.036639
N	-1.284161	-0.027135	1.627883
C	-4.164939	2.563153	0.390711
C	-4.188699	1.926201	-0.987698
C	-3.184793	1.970730	1.386155
C	-1.854556	1.853773	-1.607094
C	-0.871756	2.751051	-1.179138
C	-1.437499	0.547904	-1.840196
C	-2.549609	-0.349041	1.464597
C	0.821840	1.059488	-1.232190
C	0.442573	2.378828	-0.992646
C	-0.124163	0.136199	-1.658769
C	-2.983777	-1.660009	1.226855
C	-0.684115	-2.305809	1.256335
C	-2.034062	-2.643113	1.121899
C	-0.369466	-0.985083	1.508373
C	0.366793	-3.343123	1.065312
C	2.558674	-0.562701	-1.224797
C	4.026968	-0.624407	-0.954602
C	4.563912	-0.493693	0.248664
H	-3.980496	3.636330	0.314448
H	-5.176827	2.460307	0.792717
H	-5.075528	2.270628	-1.517364
H	-4.269428	0.840622	-0.909064
H	-3.296527	2.459701	2.355798
H	-2.149086	2.096746	1.079896
H	1.176986	3.101346	-0.661793
H	0.130839	-0.895881	-1.855298
H	-4.036087	-1.880376	1.115019
H	-2.342064	-3.661890	0.926751
H	0.657322	-0.665068	1.634698
H	2.372836	-0.885848	-2.251714
H	2.011775	-1.235138	-0.559020
H	4.692990	-0.788735	-1.790801

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	1.725156
Cl2	C17	1.726479
Cl3	C29	1.717298
Cl4	C29	1.716785
F5	C26	1.339547
F6	C26	1.344913
F7	C26	1.336976
O8	C15	1.351726
O8	C13	1.436067
O9	C18	1.331684
O9	C14	1.431620
O10	C19	1.348366
O10	C27	1.422098
N11	C18	1.315920
N11	C25	1.329892
C12	C14	1.517419
C12	H31	1.093665
C12	H30	1.091579
C12	C13	1.518645
C13	H32	1.088872
C13	H33	1.091413
C14	H35	1.087365
C14	H34	1.091689
C15	C16	1.397909
C15	C17	1.390528
C16	C20	1.378691
C17	C21	1.388261
C18	C22	1.401307
C19	C20	1.393515
C19	C21	1.389012
C20	H36	1.082062
C21	H37	1.081128
C22	C24	1.370937
C22	H38	1.080937
C23	C26	1.488932
C23	C25	1.380885
C23	C24	1.397928
C24	H39	1.082060
C25	H40	1.082895
C27	C28	1.494222
C27	H42	1.092945
C27	H41	1.092483
C28	C29	1.324101
C28	H43	1.081581

Solvation input


CPCM Dielectric	-0.02765890Eh
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	-3115.25721639	Eh
Nuclear Repulsion	3742.60627149	Eh
Electronic Energy	-6857.86348788	Eh
One Electron Energy	-11742.23741326	Eh
Two Electron Energy	4884.37392538	Eh
Potential Energy	-6222.95662211	Eh
Kinetic Energy	3107.69940572	Eh
Virial Ratio	2.00243196
Dispersion correction	-0.031715093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.27118	27.40737	-0.86380
y	12.86765	-13.57384	-0.70619
z	-2.40321	2.16203	-0.24118
μ [Debye]			2.90147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25721639	Eh
Final Single Point Energy	-3115.28893148
CPCM Dielectric	-0.0276589	Eh
Nuclear Repulsion	3742.60627149	Eh
Dispersion correction	-0.031715093	Eh

Report data

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