Pyridalyl_CONF37_water

Title:	Pyridalyl_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352006
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_CONF37_water
Cl	-2.724331	1.287185	3.019080
Cl	0.291713	3.764674	-0.679363
Cl	3.670249	-0.933717	-2.880998
Cl	4.498589	1.235990	-1.178196
F	1.170244	-4.065906	-0.550650
F	0.289244	-3.958093	1.409320
F	-0.709338	-5.029353	-0.159199
O	-2.215358	3.256583	0.909636
O	-2.876479	0.610984	-1.183551
O	1.742417	-0.510340	1.688232
N	-2.626580	-1.300958	0.058834
C	-4.140930	2.513166	-0.467685
C	-2.880825	3.349990	-0.364063
C	-3.957703	1.014860	-0.340182
C	-1.223906	2.351400	1.053702
C	-1.332645	1.327800	1.998697
C	-0.015078	2.421872	0.365522
C	-2.184483	-0.484846	-0.878090
C	0.825715	0.450755	1.435689
C	-0.343057	0.384027	2.188875
C	0.998070	1.488832	0.529683
C	-1.007273	-0.712428	-1.599251
C	-0.715848	-2.685939	-0.289069
C	-0.273070	-1.835084	-1.301341
C	-1.896399	-2.367726	0.356725
C	0.010876	-3.926924	0.098188
C	3.045871	-0.394526	1.138041
C	3.082054	-0.873761	-0.275806
C	3.677799	-0.272639	-1.293274
H	-4.869639	2.819482	0.285936
H	-4.581480	2.756503	-1.438542
H	-3.143035	4.401660	-0.477182
H	-2.200782	3.100381	-1.177570
H	-4.871642	0.497732	-0.642769
H	-3.759247	0.731858	0.690781
H	-0.467349	-0.397803	2.926481
H	1.904301	1.614389	-0.043680
H	-0.686403	-0.021614	-2.365869
H	0.633878	-2.034773	-1.855323
H	-2.288345	-2.998799	1.147117
H	3.668028	-1.052537	1.747022
H	3.436857	0.618518	1.255879
H	2.608609	-1.828769	-0.466138

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	1.726158
Cl2	C17	1.728879
Cl3	C29	1.719869
Cl4	C29	1.721308
F5	C26	1.335830
F6	C26	1.340719
F7	C26	1.341755
O8	C15	1.350218
O8	C13	1.440097
O9	C14	1.429487
O9	C18	1.331544
O10	C27	1.419548
O10	C19	1.351970
N11	C25	1.326611
N11	C18	1.318831
C12	C14	1.514843
C12	H30	1.092150
C12	H31	1.093554
C12	C13	1.516205
C13	H32	1.089752
C13	H33	1.089292
C14	H34	1.092824
C14	H35	1.087364
C15	C16	1.397353
C15	C17	1.392775
C16	C20	1.380637
C17	C21	1.387077
C18	C22	1.399175
C19	C21	1.388581
C19	C20	1.392038
C20	H36	1.082021
C21	H37	1.079706
C22	H38	1.080687
C22	C24	1.374104
C23	C25	1.382755
C23	C24	1.394525
C23	C26	1.489342
C24	H39	1.081354
C25	H40	1.084709
C27	H42	1.092252
C27	C28	1.493298
C27	H41	1.091291
C28	H43	1.082782
C28	C29	1.323443

Solvation input


CPCM Dielectric	-0.02556781Eh
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	-3115.25900260	Eh
Nuclear Repulsion	3787.79343006	Eh
Electronic Energy	-6903.05243267	Eh
One Electron Energy	-11832.39143305	Eh
Two Electron Energy	4929.33900038	Eh
Potential Energy	-6222.95707129	Eh
Kinetic Energy	3107.69806869	Eh
Virial Ratio	2.00243297
Dispersion correction	-0.032613896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.29846	22.66677	0.36831
y	12.58172	-12.37911	0.20261
z	1.25520	-1.98883	-0.73363
μ [Debye]			2.14916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.2590026	Eh
Final Single Point Energy	-3115.2916165
CPCM Dielectric	-0.02556781	Eh
Nuclear Repulsion	3787.79343006	Eh
Dispersion correction	-0.032613896	Eh

Report data

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