Pyridalyl_CONF77_water

Title:	Pyridalyl_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351998
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_CONF77_water
Cl	0.398499	3.976156	0.050887
Cl	-3.435156	1.518469	-2.812822
Cl	3.161392	-1.235151	2.027173
Cl	4.356168	0.731718	0.301500
F	-0.276803	-5.131960	1.775496
F	1.358270	-4.340979	0.634791
F	1.195251	-3.889393	2.731549
O	-2.361836	3.614679	-1.106797
O	-2.557839	0.417128	0.418614
O	1.168890	-0.384271	-2.480124
N	-1.094062	-0.648614	1.823071
C	-3.598480	2.553064	0.816835
C	-2.899977	3.759097	0.215170
C	-2.713144	1.454755	1.388155
C	-1.467030	2.637818	-1.366173
C	-0.156193	2.649029	-0.907789
C	-1.823400	1.580520	-2.205865
C	-1.802812	-0.633843	0.712525
C	0.364737	0.620905	-2.066876
C	0.758467	1.653966	-1.228277
C	-0.934811	0.591696	-2.567135
C	-1.821732	-1.699152	-0.200688
C	-0.325434	-2.838357	1.275661
C	-1.074633	-2.809943	0.093465
C	-0.369362	-1.730992	2.096520
C	0.486302	-4.040304	1.610178
C	2.478276	-0.493857	-1.949656
C	2.450554	-0.980282	-0.537219
C	3.214894	-0.547226	0.452265
H	-4.161752	2.964328	1.658158
H	-4.346567	2.140253	0.136481
H	-2.127947	4.109411	0.904188
H	-3.623071	4.566388	0.108158
H	-3.178196	1.030201	2.280562
H	-1.741629	1.856076	1.686584
H	1.761900	1.733627	-0.835668
H	-1.243003	-0.212536	-3.221841
H	-2.421689	-1.645245	-1.098430
H	-1.079705	-3.651540	-0.587730
H	0.183968	-1.694216	3.025610
H	3.039296	0.435190	-2.074147
H	2.968554	-1.245555	-2.570245
H	1.773469	-1.799809	-0.329533

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	1.728586
Cl2	C17	1.723370
Cl3	C29	1.719430
Cl4	C29	1.720737
F5	C26	1.342152
F6	C26	1.342428
F7	C26	1.335236
O8	C13	1.434590
O8	C15	1.349893
O9	C18	1.327023
O9	C14	1.428565
O10	C27	1.417003
O10	C19	1.351967
N11	C18	1.317519
N11	C25	1.330980
C12	C13	1.518033
C12	H30	1.092812
C12	H31	1.092213
C12	C14	1.522008
C13	H32	1.092472
C13	H33	1.089052
C14	H34	1.092204
C14	H35	1.092685
C15	C17	1.396410
C15	C16	1.388717
C16	C20	1.389052
C17	C21	1.377635
C18	C22	1.403282
C19	C21	1.392816
C19	C20	1.387619
C20	H36	1.080447
C21	H37	1.081856
C22	H38	1.081108
C22	C24	1.370598
C23	C26	1.488453
C23	C25	1.379129
C23	C24	1.399891
C24	H39	1.082746
C25	H40	1.082005
C27	C28	1.494107
C27	H41	1.092415
C27	H42	1.091125
C28	C29	1.323190
C28	H43	1.083145

Solvation input


CPCM Dielectric	-0.02659132Eh
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	-3115.25708217	Eh
Nuclear Repulsion	3784.44819412	Eh
Electronic Energy	-6899.70527629	Eh
One Electron Energy	-11825.98719418	Eh
Two Electron Energy	4926.28191789	Eh
Potential Energy	-6222.96858431	Eh
Kinetic Energy	3107.71150214	Eh
Virial Ratio	2.00242802
Dispersion correction	-0.032364435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.52000	21.15048	-0.36951
y	13.76944	-13.95512	-0.18568
z	-5.11914	5.01077	-0.10838
μ [Debye]			1.08663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25708217	Eh
Final Single Point Energy	-3115.2894466
CPCM Dielectric	-0.02659132	Eh
Nuclear Repulsion	3784.44819412	Eh
Dispersion correction	-0.032364435	Eh

Report data

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