Pyridalyl_CONF41_water

Title:	Pyridalyl_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352004
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_CONF41_water
Cl	-1.791405	2.816599	-2.808197
Cl	-1.934082	3.073726	2.561681
Cl	5.535941	-2.408464	-0.410484
Cl	3.380650	-2.527229	-2.318601
F	1.812536	-2.091052	2.142867
F	0.688884	-3.918885	2.156841
F	1.534164	-3.197997	0.314242
O	-2.953197	3.534868	-0.233367
O	-3.638402	0.147668	0.470654
O	1.694334	0.604544	0.191092
N	-1.926857	-1.147675	-0.335435
C	-4.747346	1.867348	-0.762584
C	-4.199321	2.941220	0.161492
C	-3.963971	0.570082	-0.853855
C	-1.817903	2.809305	-0.124317
C	-1.136924	2.399774	-1.265875
C	-1.221154	2.496861	1.098786
C	-2.554106	-0.594961	0.680456
C	0.574654	1.334328	0.017719
C	0.042046	1.671323	-1.220440
C	-0.053008	1.767310	1.182315
C	-2.146236	-0.744544	2.013408
C	-0.319337	-2.037851	1.181030
C	-1.014088	-1.476388	2.257166
C	-0.819706	-1.844648	-0.089373
C	0.925171	-2.809965	1.437884
C	2.375370	0.131284	-0.959101
C	3.592733	-0.576511	-0.473532
C	4.088505	-1.687256	-0.993596
H	-5.756034	1.658296	-0.395549
H	-4.865908	2.256004	-1.776136
H	-4.141258	2.567931	1.184391
H	-4.899581	3.775454	0.170699
H	-3.060266	0.687758	-1.447490
H	-4.568045	-0.196359	-1.345741
H	0.506117	1.369850	-2.148876
H	0.377442	1.530323	2.146191
H	-2.697936	-0.273194	2.814659
H	-0.662733	-1.597675	3.274047
H	-0.330108	-2.264633	-0.959476
H	2.677200	0.970349	-1.597682
H	1.726224	-0.519929	-1.551416
H	4.135219	-0.110005	0.341195

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	1.726513
Cl2	C17	1.726587
Cl3	C29	1.719079
Cl4	C29	1.721119
F5	C26	1.342108
F6	C26	1.342548
F7	C26	1.335669
O8	C13	1.435673
O8	C15	1.351749
O9	C18	1.330869
O9	C14	1.427849
O10	C19	1.347711
O10	C27	1.418002
N11	C25	1.331203
N11	C18	1.315663
C12	C13	1.519029
C12	H31	1.091970
C12	C14	1.518192
C12	H30	1.093558
C13	H33	1.089218
C13	H32	1.090430
C14	H34	1.087627
C14	H35	1.092835
C15	C16	1.390900
C15	C17	1.396321
C16	C20	1.386606
C17	C21	1.379778
C18	C22	1.401961
C19	C21	1.392019
C19	C20	1.389343
C20	H36	1.080852
C21	H37	1.081900
C22	C24	1.369954
C22	H38	1.080993
C23	C25	1.378993
C23	C26	1.486921
C23	C24	1.398567
C24	H39	1.082685
C25	H40	1.083131
C27	C28	1.489538
C27	H42	1.093758
C27	H41	1.096776
C28	H43	1.084297
C28	C29	1.322880

Solvation input


CPCM Dielectric	-0.02718098Eh
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	-3115.26017024	Eh
Nuclear Repulsion	3774.13379201	Eh
Electronic Energy	-6889.39396226	Eh
One Electron Energy	-11805.43608891	Eh
Two Electron Energy	4916.04212665	Eh
Potential Energy	-6222.97580701	Eh
Kinetic Energy	3107.71563677	Eh
Virial Ratio	2.00242768
Dispersion correction	-0.032888658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.86022	30.04338	-0.81684
y	16.59291	-16.25142	0.34149
z	-1.71872	1.66448	-0.05423
μ [Debye]			2.25459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.26017024	Eh
Final Single Point Energy	-3115.2930589
CPCM Dielectric	-0.02718098	Eh
Nuclear Repulsion	3774.13379201	Eh
Dispersion correction	-0.032888658	Eh

Report data

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