ipflufenoquin_CONF19_octanol

Title:	ipflufenoquin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380551
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_CONF19_octanol
C	4.766037	-0.803488	0.675186
C	3.973181	-1.912375	0.990418
C	2.625434	-1.870950	0.754591
C	2.032957	-0.720252	0.194746
C	4.219922	0.323009	0.131110
C	2.835946	0.397661	-0.122747
C	0.170544	0.527967	-0.630837
N	2.333025	1.530620	-0.655819
C	0.649769	-0.619280	-0.073087
F	6.081793	-0.851077	0.911439
H	4.441466	-2.790194	1.416509
H	2.006895	-2.725899	0.994544
F	4.992035	1.367204	-0.165870
C	1.057196	1.613132	-0.906948
O	-1.120089	0.760258	-0.955056
H	0.003281	-1.455168	0.164099
C	0.522406	2.881655	-1.486095
H	-0.208274	3.345251	-0.819658
H	0.020482	2.709883	-2.439919
H	1.334349	3.587544	-1.646671
C	-3.078006	-0.191920	0.045057
C	-4.044375	-1.184480	-0.101471
F	-5.112693	-1.209351	0.709237
C	-3.996303	-2.184101	-1.054670
H	-4.787505	-2.921599	-1.092678
C	-2.942462	-2.210480	-1.947644
H	-2.890086	-2.981755	-2.703918
C	-1.967956	-1.231770	-1.880353
H	-1.150642	-1.216284	-2.590303
C	-2.048858	-0.245897	-0.908556
C	-3.117766	0.925959	1.092481
C	-3.539456	2.230129	0.407285
C	-4.046127	0.687686	2.285868
H	-4.548111	2.142554	0.001901
H	-2.873937	2.509355	-0.408549
H	-3.547875	3.051254	1.129020
H	-5.101635	0.745037	2.032339
H	-3.858923	1.482498	3.012391
H	-3.850872	-0.261837	2.785009
O	-1.791806	1.001610	1.595432
H	-1.750203	1.740454	2.213823

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	1.365011
C1	F10	1.337645
C1	C2	1.399151
C2	C3	1.368851
C2	H11	1.082317
C3	H12	1.082176
C3	C4	1.410164
C4	C6	1.412559
C4	C9	1.412494
C5	C6	1.409044
C5	F13	1.332178
C6	N8	1.349330
C7	C14	1.428276
C7	O15	1.350856
C7	C9	1.362688
N8	C14	1.302925
C9	H16	1.083011
C14	C17	1.493507
O15	C30	1.370081
C17	H20	1.087803
C17	H19	1.091427
C17	H18	1.092224
C21	C30	1.404079
C21	C22	1.393024
C21	C31	1.532427
C22	F23	1.341331
C22	C24	1.382079
C24	C26	1.381550
C24	H25	1.082289
C26	C28	1.382774
C26	H27	1.081461
C28	H29	1.082715
C28	C30	1.386680
C31	C33	1.530621
C31	C32	1.532376
C31	O40	1.420159
C32	H36	1.093261
C32	H34	1.090592
C32	H35	1.089251
C33	H38	1.092981
C33	H37	1.087043
C33	H39	1.090349
O40	H41	0.964380

Solvation input


CPCM Dielectric	-0.02631073Eh
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	-1238.51828985	Eh
Nuclear Repulsion	2202.73142867	Eh
Electronic Energy	-3441.24971853	Eh
One Electron Energy	-6073.25752487	Eh
Two Electron Energy	2632.00780635	Eh
Potential Energy	-2472.06214908	Eh
Kinetic Energy	1233.54385923	Eh
Virial Ratio	2.00403263
Dispersion correction	-0.021067650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.70164	28.20547	-2.49617
y	7.19404	-8.11348	-0.91943
z	0.56845	-0.54008	0.02837
μ [Debye]			6.76186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51828985	Eh
Final Single Point Energy	-1238.5393575
CPCM Dielectric	-0.02631073	Eh
Nuclear Repulsion	2202.73142867	Eh
Dispersion correction	-0.021067650	Eh

Report data

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