Pyridalyl_CONF43_water

Title:	Pyridalyl_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352003
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_CONF43_water
Cl	-1.116782	3.858885	2.244763
Cl	-0.850593	1.327892	-2.491131
Cl	5.080611	0.733199	-2.412957
Cl	3.342320	-1.560035	-2.336231
F	0.804269	-2.821411	2.359521
F	-0.568942	-4.446722	2.091622
F	0.818523	-3.951218	0.525967
O	-1.918456	3.316553	-0.506774
O	-3.950241	-0.117847	-0.526537
O	2.053455	0.066256	1.506443
N	-2.662521	-0.830268	1.243492
C	-3.750666	2.054112	0.601835
C	-3.226033	2.733071	-0.660733
C	-4.615549	0.845266	0.295306
C	-0.943485	2.491711	-0.061684
C	-0.451911	2.626728	1.238281
C	-0.361852	1.500098	-0.844277
C	-2.953158	-0.857083	-0.042545
C	1.091933	0.822562	0.932560
C	0.552065	1.822157	1.736686
C	0.635791	0.660872	-0.369236
C	-2.276361	-1.664721	-0.964265
C	-0.985239	-2.486757	0.867498
C	-1.288662	-2.494825	-0.494959
C	-1.693098	-1.624569	1.684561
C	0.016988	-3.419157	1.454730
C	2.857081	-0.769142	0.690345
C	3.740129	0.039931	-0.205267
C	4.013746	-0.230825	-1.471338
H	-2.934553	1.733835	1.248375
H	-4.350192	2.748736	1.192396
H	-3.865539	3.565230	-0.950674
H	-3.211614	2.036924	-1.500122
H	-5.491171	1.130280	-0.287458
H	-4.967394	0.385844	1.220311
H	0.915831	1.958811	2.746385
H	1.028137	-0.099216	-1.029264
H	-2.536537	-1.639015	-2.012906
H	-0.762487	-3.137644	-1.187428
H	-1.489147	-1.567038	2.747645
H	2.254750	-1.495487	0.141147
H	3.477198	-1.331178	1.389891
H	4.223545	0.901106	0.241662

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	1.724317
Cl2	C17	1.726456
Cl3	C29	1.718776
Cl4	C29	1.722107
F5	C26	1.340059
F6	C26	1.343442
F7	C26	1.337217
O8	C15	1.352419
O8	C13	1.440108
O9	C14	1.430261
O9	C18	1.332251
O10	C19	1.351246
O10	C27	1.417646
N11	C25	1.328622
N11	C18	1.318742
C12	C14	1.517660
C12	H30	1.089326
C12	H31	1.091190
C12	C13	1.526533
C13	H33	1.090597
C13	H32	1.088817
C14	H34	1.089753
C14	H35	1.091099
C15	C17	1.390699
C15	C16	1.396347
C16	C20	1.379750
C17	C21	1.387536
C18	C22	1.399965
C19	C20	1.391857
C19	C21	1.388842
C20	H36	1.081893
C21	H37	1.080419
C22	H38	1.080741
C22	C24	1.372906
C23	C25	1.382760
C23	C24	1.395858
C23	C26	1.489520
C24	H39	1.081476
C25	H40	1.083999
C27	H42	1.090777
C27	H41	1.091787
C27	C28	1.495491
C28	H43	1.084001
C28	C29	1.323295

Solvation input


CPCM Dielectric	-0.02650463Eh
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	-3115.25828849	Eh
Nuclear Repulsion	3765.29267646	Eh
Electronic Energy	-6880.55096494	Eh
One Electron Energy	-11787.53012036	Eh
Two Electron Energy	4906.97915541	Eh
Potential Energy	-6222.94902637	Eh
Kinetic Energy	3107.69073788	Eh
Virial Ratio	2.00243510
Dispersion correction	-0.031823454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.50023	25.99704	-0.50320
y	9.33528	-9.99013	-0.65485
z	5.83157	-5.88708	-0.05551
μ [Debye]			2.10389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25828849	Eh
Final Single Point Energy	-3115.29011194
CPCM Dielectric	-0.02650463	Eh
Nuclear Repulsion	3765.29267646	Eh
Dispersion correction	-0.031823454	Eh

Report data

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