Pyridalyl_CONF17_water

Title:	Pyridalyl_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352013
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_CONF17_water
Cl	-2.027113	2.059193	2.935027
Cl	-0.052480	2.749995	-2.021812
Cl	5.686220	1.441623	-0.705722
Cl	4.059899	-0.235039	-2.388114
F	0.487438	-3.773914	1.314981
F	-0.852006	-4.985938	0.159067
F	0.505617	-3.649887	-0.834948
O	-1.857049	3.311475	0.208314
O	-4.181354	0.173441	0.325067
O	1.660002	-0.814910	1.209092
N	-2.586687	-1.004248	-0.836923
C	-3.460073	1.988600	-1.169480
C	-3.239009	2.975115	-0.023396
C	-4.499689	0.933492	-0.846172
C	-1.008334	2.286728	0.444461
C	-0.964948	1.594589	1.656411
C	-0.081646	1.901581	-0.518870
C	-3.228126	-0.756234	0.285585
C	0.831934	0.202774	0.893793
C	-0.067790	0.572717	1.889453
C	0.831660	0.876460	-0.321410
C	-2.977475	-1.445933	1.480244
C	-1.321289	-2.686679	0.284328
C	-2.015922	-2.424237	1.468562
C	-1.645526	-1.944294	-0.833286
C	-0.297114	-3.765060	0.228579
C	2.696176	-1.176515	0.311796
C	3.775322	-0.142859	0.289147
C	4.409710	0.293465	-0.787652
H	-3.800372	2.515875	-2.062497
H	-2.534852	1.491351	-1.454213
H	-3.680860	2.605638	0.903464
H	-3.712305	3.931274	-0.238861
H	-4.651861	0.273655	-1.701157
H	-5.457679	1.396241	-0.609937
H	-0.060128	0.058296	2.841167
H	1.508849	0.627152	-1.125050
H	-3.526488	-1.211367	2.381280
H	-1.807379	-2.973087	2.377572
H	-1.143768	-2.101883	-1.779961
H	2.302617	-1.400472	-0.681900
H	3.102608	-2.105685	0.713695
H	4.087828	0.250344	1.249961

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	1.725952
Cl2	C17	1.726120
Cl3	C29	1.718853
Cl4	C29	1.721384
F5	C26	1.340101
F6	C26	1.342863
F7	C26	1.337435
O8	C15	1.351366
O8	C13	1.441056
O9	C18	1.332103
O9	C14	1.432067
O10	C27	1.417588
O10	C19	1.349367
N11	C25	1.330219
N11	C18	1.316427
C12	H30	1.091468
C12	H31	1.088285
C12	C14	1.516108
C12	C13	1.528264
C13	H33	1.088427
C13	H32	1.091245
C14	H34	1.090661
C14	H35	1.089811
C15	C16	1.396339
C15	C17	1.391077
C16	C20	1.379646
C17	C21	1.387080
C18	C22	1.402042
C19	C21	1.389450
C19	C20	1.392013
C20	H36	1.081872
C21	H37	1.080082
C22	C24	1.371787
C22	H38	1.080880
C23	C25	1.380336
C23	C24	1.397784
C23	C26	1.488270
C24	H39	1.082139
C25	H40	1.082954
C27	C28	1.494494
C27	H42	1.090902
C27	H41	1.092006
C28	H43	1.084173
C28	C29	1.323753

Solvation input


CPCM Dielectric	-0.02601606Eh
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	-3115.25805394	Eh
Nuclear Repulsion	3751.32096920	Eh
Electronic Energy	-6866.57902315	Eh
One Electron Energy	-11759.93881787	Eh
Two Electron Energy	4893.35979472	Eh
Potential Energy	-6222.95454117	Eh
Kinetic Energy	3107.69648723	Eh
Virial Ratio	2.00243317
Dispersion correction	-0.031769766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.69004	27.88149	-0.80855
y	6.59763	-7.31783	-0.72020
z	3.03049	-2.67082	0.35967
μ [Debye]			2.90010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25805394	Eh
Final Single Point Energy	-3115.28982371
CPCM Dielectric	-0.02601606	Eh
Nuclear Repulsion	3751.3209692	Eh
Dispersion correction	-0.031769766	Eh

Report data

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