ipflufenoquin_CONF24_octanol

Title:	ipflufenoquin_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380548
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_CONF24_octanol
C	4.824679	-0.757083	0.651654
C	4.020764	-1.794151	1.137568
C	2.663945	-1.734601	0.968810
C	2.073681	-0.636647	0.309637
C	4.280476	0.316198	0.007501
C	2.887246	0.409980	-0.178358
C	0.205563	0.575678	-0.552611
N	2.388227	1.492213	-0.810520
C	0.681550	-0.518487	0.105887
F	6.149092	-0.818872	0.821829
H	4.486642	-2.631430	1.640702
H	2.036235	-2.533960	1.340490
F	5.064418	1.289861	-0.450997
C	1.102598	1.591039	-0.999904
O	-1.104067	0.817082	-0.800641
H	0.024110	-1.298686	0.470151
C	0.573155	2.801060	-1.697054
H	0.015457	2.535430	-2.596902
H	1.395349	3.453531	-1.982438
H	-0.105920	3.366947	-1.056002
C	-3.108192	-0.170750	0.046896
C	-4.052523	-1.174111	-0.190700
F	-5.208779	-1.169504	0.501286
C	-3.909258	-2.186965	-1.113638
H	-4.684702	-2.934528	-1.217928
C	-2.771698	-2.209175	-1.903391
H	-2.635923	-2.989726	-2.639495
C	-1.830253	-1.209289	-1.768871
H	-0.958593	-1.188364	-2.410797
C	-2.010631	-0.209422	-0.818276
C	-3.353631	0.877256	1.154014
C	-2.097841	1.583177	1.664914
C	-4.336544	1.925475	0.632143
H	-1.307548	0.883058	1.940523
H	-2.374233	2.134369	2.565087
H	-1.699736	2.305279	0.958683
H	-4.530939	2.678775	1.398449
H	-5.292761	1.487484	0.340258
H	-3.928332	2.433667	-0.241893
O	-3.856078	0.223291	2.309721
H	-4.797530	0.054290	2.209750

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	1.364926
C1	F10	1.336730
C1	C2	1.399250
C2	H11	1.082230
C2	C3	1.368570
C3	H12	1.082193
C3	C4	1.410115
C4	C9	1.411915
C4	C6	1.412606
C5	C6	1.408697
C5	F13	1.331467
C6	N8	1.349028
C7	O15	1.354594
C7	C14	1.426780
C7	C9	1.362857
N8	C14	1.303255
C9	H16	1.083340
C14	C17	1.493479
O15	C30	1.369628
C17	H19	1.087734
C17	H20	1.091933
C17	H18	1.091473
C21	C30	1.398091
C21	C22	1.398194
C21	C31	1.544107
C22	F23	1.347514
C22	C24	1.377756
C24	C26	1.385008
C24	H25	1.082146
C26	C28	1.379923
C26	H27	1.081454
C28	C30	1.391367
C28	H29	1.082727
C31	O40	1.419782
C31	C32	1.528513
C31	C33	1.528800
C32	H34	1.091187
C32	H35	1.091108
C32	H36	1.085671
C33	H39	1.090337
C33	H38	1.091505
C33	H37	1.092005
O40	H41	0.961711

Solvation input


CPCM Dielectric	-0.02568292Eh
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	-1238.51919694	Eh
Nuclear Repulsion	2189.44902352	Eh
Electronic Energy	-3427.96822046	Eh
One Electron Energy	-6045.64496410	Eh
Two Electron Energy	2617.67674364	Eh
Potential Energy	-2472.05454698	Eh
Kinetic Energy	1233.53535003	Eh
Virial Ratio	2.00404030
Dispersion correction	-0.021138958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.25347	26.16841	-2.08506
y	7.88327	-9.04703	-1.16376
z	-0.09940	-0.52261	-0.62200
μ [Debye]			6.27196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51919694	Eh
Final Single Point Energy	-1238.5403359
CPCM Dielectric	-0.02568292	Eh
Nuclear Repulsion	2189.44902352	Eh
Dispersion correction	-0.021138958	Eh

Report data

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