ipflufenoquin_CONF16_octanol

Title:	ipflufenoquin_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380554
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_CONF16_octanol
C	4.812288	-0.773928	0.703659
C	4.012394	-1.814066	1.189395
C	2.655030	-1.759295	1.022320
C	2.059407	-0.664057	0.363415
C	4.263255	0.297376	0.060595
C	2.869790	0.384996	-0.126066
C	0.188952	0.544432	-0.494511
N	2.368645	1.463655	-0.762582
C	0.666210	-0.547644	0.165467
F	6.137003	-0.830627	0.872948
H	4.481345	-2.650339	1.691288
H	2.031856	-2.561617	1.395069
F	5.042420	1.275538	-0.396667
C	1.082670	1.557497	-0.951819
O	-1.123376	0.789114	-0.732089
H	0.007793	-1.324839	0.534313
C	0.548736	2.761740	-1.656395
H	1.368447	3.415904	-1.944749
H	-0.133702	3.328790	-1.020010
H	-0.006422	2.487669	-2.555267
C	-3.167465	-0.181944	0.011541
C	-4.125779	-1.151371	-0.278971
F	-5.301386	-1.152640	0.369287
C	-3.961677	-2.151226	-1.218913
H	-4.748932	-2.878201	-1.369869
C	-2.795271	-2.189720	-1.960121
H	-2.649331	-2.960927	-2.704058
C	-1.831600	-1.216811	-1.769346
H	-0.933510	-1.207289	-2.373890
C	-2.032785	-0.233903	-0.810908
C	-3.296094	0.898208	1.104550
C	-3.692159	2.225644	0.458375
C	-4.301828	0.570575	2.209373
H	-2.968383	2.559471	-0.286460
H	-3.777406	3.005489	1.218400
H	-4.658462	2.137930	-0.038536
H	-4.183903	1.319142	2.994014
H	-4.124487	-0.407588	2.658505
H	-5.333290	0.620916	1.873619
O	-2.052322	1.001859	1.786392
H	-1.525812	1.700200	1.386171

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	1.364793
C1	F10	1.336691
C1	C2	1.399163
C2	H11	1.082203
C2	C3	1.368704
C3	H12	1.082131
C3	C4	1.410131
C4	C9	1.411996
C4	C6	1.413090
C5	C6	1.408639
C5	F13	1.331536
C6	N8	1.349001
C7	O15	1.355919
C7	C14	1.426241
C7	C9	1.362342
N8	C14	1.303207
C9	H16	1.083325
C14	C17	1.493892
O15	C30	1.371058
C17	H18	1.087660
C17	H19	1.091903
C17	H20	1.091461
C21	C30	1.402363
C21	C22	1.393755
C21	C31	1.542058
C22	F23	1.342495
C22	C24	1.382075
C24	C26	1.382525
C24	H25	1.082151
C26	C28	1.382609
C26	H27	1.081435
C28	C30	1.387511
C28	H29	1.082649
C31	C33	1.529535
C31	C32	1.528560
C31	O40	1.422189
C32	H35	1.092274
C32	H36	1.090117
C32	H34	1.090904
C33	H37	1.090835
C33	H39	1.085900
C33	H38	1.090858
O40	H41	0.961805

Solvation input


CPCM Dielectric	-0.02582239Eh
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	-1238.51938635	Eh
Nuclear Repulsion	2193.61557197	Eh
Electronic Energy	-3432.13495832	Eh
One Electron Energy	-6054.05729313	Eh
Two Electron Energy	2621.92233480	Eh
Potential Energy	-2472.05356824	Eh
Kinetic Energy	1233.53418189	Eh
Virial Ratio	2.00404140
Dispersion correction	-0.021079744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74548	28.88830	-1.85718
y	6.83303	-7.74228	-0.90924
z	0.59778	-1.16451	-0.56673
μ [Debye]			5.44978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51938635	Eh
Final Single Point Energy	-1238.5404661
CPCM Dielectric	-0.02582239	Eh
Nuclear Repulsion	2193.61557197	Eh
Dispersion correction	-0.021079744	Eh

Report data

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