ipflufenoquin_CONF14_octanol

Title:	ipflufenoquin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380555
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_CONF14_octanol
C	4.652851	-0.658691	-0.849362
C	3.824271	-1.655773	-1.375299
C	2.484886	-1.642678	-1.092547
C	1.937296	-0.635122	-0.272298
C	4.148587	0.332247	-0.057101
C	2.775082	0.372183	0.253803
C	0.132205	0.423631	0.880729
N	2.315460	1.367457	1.040914
C	0.567109	-0.579676	0.067759
F	5.961220	-0.678707	-1.126198
H	4.256903	-2.426374	-2.000161
H	1.839157	-2.411985	-1.495624
F	4.953896	1.272526	0.434469
C	1.051154	1.411013	1.351492
O	-1.140301	0.584220	1.307252
H	-0.101389	-1.340043	-0.317086
C	0.565760	2.528421	2.215302
H	-0.182620	3.134511	1.700277
H	1.397692	3.173465	2.489036
H	0.101327	2.157982	3.130979
C	-2.980743	-0.151912	-0.079874
C	-3.949378	-1.150738	-0.204692
F	-4.884157	-1.038390	-1.165971
C	-4.030367	-2.274863	0.589556
H	-4.811912	-3.002090	0.412275
C	-3.106013	-2.438663	1.606898
H	-3.148427	-3.309811	2.246263
C	-2.138251	-1.473544	1.804000
H	-1.417828	-1.569944	2.606573
C	-2.088405	-0.355423	0.980100
C	-2.960838	1.046643	-1.051856
C	-2.780296	0.558906	-2.489842
C	-4.239489	1.872857	-0.893688
H	-2.738517	1.418783	-3.160617
H	-3.591356	-0.078551	-2.828362
H	-1.846950	0.003400	-2.597077
H	-4.200010	2.737889	-1.558455
H	-4.338705	2.239837	0.130786
H	-5.142073	1.316499	-1.132742
O	-1.849024	1.889205	-0.839926
H	-1.992511	2.411987	-0.043505

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	1.365254
C1	C2	1.399045
C1	F10	1.337486
C2	H11	1.082335
C2	C3	1.368968
C3	H12	1.082252
C3	C4	1.409905
C4	C6	1.411854
C4	C9	1.412843
C5	C6	1.408819
C5	F13	1.332024
C6	N8	1.349580
C7	C14	1.428639
C7	O15	1.351659
C7	C9	1.362603
N8	C14	1.302623
C9	H16	1.083122
C14	C17	1.493444
O15	C30	1.374358
C17	H19	1.087715
C17	H18	1.092094
C17	H20	1.091507
C21	C22	1.396956
C21	C30	1.400439
C21	C31	1.543269
C22	C24	1.378784
C22	F23	1.345545
C24	C26	1.384285
C24	H25	1.082174
C26	C28	1.380894
C26	H27	1.081427
C28	H29	1.082786
C28	C30	1.389781
C31	C33	1.530554
C31	O40	1.411012
C31	C32	1.529146
C32	H36	1.091431
C32	H34	1.091363
C32	H35	1.085710
C33	H38	1.092733
C33	H37	1.091675
C33	H39	1.086894
O40	H41	0.963419

Solvation input


CPCM Dielectric	-0.02644506Eh
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	-1238.51993603	Eh
Nuclear Repulsion	2209.11312319	Eh
Electronic Energy	-3447.63305922	Eh
One Electron Energy	-6085.39374286	Eh
Two Electron Energy	2637.76068364	Eh
Potential Energy	-2472.05525839	Eh
Kinetic Energy	1233.53532236	Eh
Virial Ratio	2.00404092
Dispersion correction	-0.021287082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.91222	27.28678	-2.62544
y	4.59839	-6.03852	-1.44013
z	-0.56730	0.92403	0.35673
μ [Debye]			7.66518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51993603	Eh
Final Single Point Energy	-1238.54122311
CPCM Dielectric	-0.02644506	Eh
Nuclear Repulsion	2209.11312319	Eh
Dispersion correction	-0.021287082	Eh

Report data

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