ipflufenoquin_CONF59_octanol

Title:	ipflufenoquin_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380534
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF59_octanol
C	4.648257	-0.909186	0.798859
C	3.790144	-1.970180	1.108066
C	2.455912	-1.867451	0.820356
C	1.943810	-0.702675	0.211995
C	4.178632	0.232363	0.214830
C	2.811105	0.367485	-0.097525
C	0.179570	0.611910	-0.721054
N	2.387212	1.508263	-0.681826
C	0.578978	-0.543946	-0.117998
F	5.951145	-1.016835	1.078803
H	4.196423	-2.860148	1.570579
H	1.786594	-2.684536	1.055250
F	5.012699	1.230814	-0.068417
C	1.128850	1.644893	-0.990626
O	-1.089711	0.896346	-1.094029
H	-0.113503	-1.345681	0.106287
C	0.684398	2.914555	-1.638643
H	-0.043505	3.444755	-1.021306
H	0.209987	2.728951	-2.603605
H	1.539486	3.568563	-1.795324
C	-3.009040	-0.096255	-0.034213
C	-3.916992	-1.159608	-0.120160
F	-4.861143	-1.307866	0.819991
C	-3.907792	-2.114173	-1.116030
H	-4.653727	-2.898016	-1.111273
C	-2.940321	-2.045601	-2.103422
H	-2.918700	-2.780695	-2.896462
C	-2.001306	-1.035242	-2.062175
H	-1.232916	-0.963389	-2.821427
C	-2.042355	-0.089707	-1.044167
C	-3.128837	0.909644	1.119276
C	-2.688631	0.227232	2.418328
C	-2.338382	2.211652	0.975163
H	-1.635232	-0.052107	2.368331
H	-3.264741	-0.670244	2.639445
H	-2.803405	0.914269	3.260982
H	-2.646809	2.868001	1.793850
H	-2.552858	2.733336	0.043652
H	-1.263576	2.083639	1.079384
O	-4.507260	1.252786	1.151687
H	-4.651468	1.822697	1.916304

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C5	1.365566
C1	F10	1.336965
C1	C2	1.399169
C2	C3	1.368761
C2	H11	1.082139
C3	H12	1.082030
C3	C4	1.410339
C4	C6	1.411824
C4	C9	1.413102
C5	C6	1.409239
C5	F13	1.331466
C6	N8	1.349988
C7	C14	1.428585
C7	O15	1.353177
C7	C9	1.363527
N8	C14	1.302881
C9	H16	1.082872
C14	C17	1.493153
O15	C30	1.371976
C17	H18	1.091815
C17	H20	1.087865
C17	H19	1.091177
C21	C30	1.398045
C21	C22	1.400887
C21	C31	1.535162
C22	F23	1.340629
C22	C24	1.379506
C24	C26	1.384068
C24	H25	1.082059
C26	C28	1.379955
C26	H27	1.081547
C28	H29	1.082612
C28	C30	1.389986
C31	O40	1.420861
C31	C33	1.529971
C31	C32	1.531993
C32	H34	1.090953
C32	H36	1.093279
C32	H35	1.089155
C33	H39	1.087409
C33	H38	1.088975
C33	H37	1.093695
O40	H41	0.964486

Solvation input


CPCM Dielectric	-0.02904266Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1238.51700655	Eh
Nuclear Repulsion	2203.66111250	Eh
Electronic Energy	-3442.17811904	Eh
One Electron Energy	-6074.23782693	Eh
Two Electron Energy	2632.05970789	Eh
Potential Energy	-2472.04970155	Eh
Kinetic Energy	1233.53269500	Eh
Virial Ratio	2.00404068
Dispersion correction	-0.021614318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.41579	23.13285	-1.28295
y	6.60911	-7.74960	-1.14050
z	1.62246	-1.27988	0.34258
μ [Debye]			4.44928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51700655	Eh
Final Single Point Energy	-1238.53862086
CPCM Dielectric	-0.02904266	Eh
Nuclear Repulsion	2203.6611125	Eh
Dispersion correction	-0.021614318	Eh

Report data

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