Pyridalyl_CONF110_water

Title:	Pyridalyl_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352020
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_CONF110_water
Cl	-2.893821	0.578524	-2.869288
Cl	-0.908431	4.117458	0.664192
Cl	6.031832	-2.048982	0.154888
Cl	5.687070	0.777460	0.610763
F	-0.627233	-4.590436	0.513294
F	-0.028991	-3.387473	-1.159680
F	1.164443	-3.413186	0.632501
O	-2.978954	2.975226	-1.148574
O	-3.139583	0.856268	1.952013
O	1.577402	-0.095860	-0.765739
N	-2.943414	-1.058478	0.692830
C	-4.616086	1.584936	0.121070
C	-3.923247	2.938116	-0.065909
C	-4.492870	1.019679	1.522304
C	-1.853711	2.237219	-1.014748
C	-1.667545	1.070667	-1.760157
C	-0.795532	2.626508	-0.200537
C	-2.420729	-0.182408	1.528497
C	0.502720	0.714801	-0.816204
C	-0.518171	0.312911	-1.671917
C	0.374521	1.890637	-0.087957
C	-1.120428	-0.288296	2.035646
C	-0.879787	-2.257801	0.712354
C	-0.347614	-1.345510	1.622946
C	-2.180294	-2.063961	0.282870
C	-0.093366	-3.405076	0.180613
C	2.643517	0.246153	0.103332
C	3.641560	-0.858511	0.008900
C	4.940330	-0.722133	0.220693
H	-5.684573	1.691205	-0.078127
H	-4.257223	0.855606	-0.602505
H	-3.440880	3.261191	0.859105
H	-4.648581	3.707111	-0.324429
H	-5.036684	0.076965	1.600158
H	-4.922611	1.709440	2.248776
H	-0.411060	-0.593855	-2.251995
H	1.157287	2.248459	0.565856
H	-0.741437	0.445963	2.732601
H	0.659490	-1.447455	2.004207
H	-2.643242	-2.748562	-0.419586
H	2.284760	0.334578	1.136236
H	3.078636	1.209126	-0.180458
H	3.262687	-1.851045	-0.203994

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	1.725146
Cl2	C17	1.727262
Cl3	C29	1.719371
Cl4	C29	1.720045
F5	C26	1.341927
F6	C26	1.341954
F7	C26	1.336545
O8	C13	1.437091
O8	C15	1.352307
O9	C14	1.429244
O9	C18	1.332278
O10	C27	1.417342
O10	C19	1.347093
N11	C25	1.327183
N11	C18	1.318726
C12	C14	1.515966
C12	C13	1.531693
C12	H30	1.092079
C12	H31	1.088240
C13	H32	1.092111
C13	H33	1.088253
C14	H35	1.090050
C14	H34	1.091102
C15	C17	1.390765
C15	C16	1.396831
C16	C20	1.379508
C17	C21	1.386796
C18	C22	1.399712
C19	C21	1.389017
C19	C20	1.391395
C20	H36	1.081752
C21	H37	1.080847
C22	H38	1.080980
C22	C24	1.373049
C23	C25	1.383239
C23	C24	1.394511
C23	C26	1.489109
C24	H39	1.081671
C25	H40	1.084640
C27	H41	1.097003
C27	H42	1.094158
C27	C28	1.491741
C28	C29	1.322973
C28	H43	1.083509

Solvation input


CPCM Dielectric	-0.02891581Eh
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	-3115.25763631	Eh
Nuclear Repulsion	3707.55194533	Eh
Electronic Energy	-6822.80958164	Eh
One Electron Energy	-11671.58712670	Eh
Two Electron Energy	4848.77754506	Eh
Potential Energy	-6222.96211939	Eh
Kinetic Energy	3107.70448307	Eh
Virial Ratio	2.00243046
Dispersion correction	-0.031696532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.21528	30.78575	-0.42953
y	14.34396	-13.83405	0.50992
z	8.60889	-6.92949	1.67939
μ [Debye]			4.59276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25763631	Eh
Final Single Point Energy	-3115.28933284
CPCM Dielectric	-0.02891581	Eh
Nuclear Repulsion	3707.55194533	Eh
Dispersion correction	-0.031696532	Eh

Report data

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