ipflufenoquin_CONF24_water

Title:	ipflufenoquin_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380516
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_water
C	4.814529	-0.764277	0.658932
C	4.007724	-1.802329	1.136478
C	2.652197	-1.737963	0.960658
C	2.068304	-0.634961	0.304456
C	4.275907	0.313747	0.018272
C	2.884280	0.414209	-0.172863
C	0.205129	0.578403	-0.562600
N	2.387998	1.503474	-0.798092
C	0.677454	-0.518475	0.092852
F	6.138493	-0.828068	0.833463
H	4.469294	-2.642910	1.637298
H	2.019370	-2.536980	1.323324
F	5.069365	1.284947	-0.431788
C	1.101879	1.600685	-0.992445
O	-1.103696	0.816752	-0.824427
H	0.020197	-1.302607	0.448235
C	0.567113	2.815824	-1.674668
H	0.020704	2.557664	-2.583010
H	1.381175	3.484423	-1.942755
H	-0.124876	3.360342	-1.029520
C	-3.100441	-0.172079	0.044979
C	-4.044264	-1.178564	-0.181187
F	-5.192095	-1.176403	0.525107
C	-3.906338	-2.195015	-1.100855
H	-4.680304	-2.945063	-1.195060
C	-2.774931	-2.218284	-1.899470
H	-2.642808	-3.002043	-2.632291
C	-1.834029	-1.216356	-1.775431
H	-0.966277	-1.196361	-2.422207
C	-2.009833	-0.212943	-0.828279
C	-3.340292	0.880938	1.147450
C	-2.084826	1.599734	1.639857
C	-4.337217	1.917030	0.629891
H	-1.286102	0.907887	1.910657
H	-2.356253	2.157231	2.537111
H	-1.701394	2.318354	0.922339
H	-4.525236	2.675496	1.391988
H	-5.293433	1.468886	0.355507
H	-3.941683	2.418318	-0.253367
O	-3.828983	0.228854	2.313405
H	-4.768451	0.048122	2.214527

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	1.364806
C1	F10	1.336941
C1	C2	1.398762
C2	H11	1.081871
C2	C3	1.368397
C3	H12	1.081862
C3	C4	1.410016
C4	C9	1.411669
C4	C6	1.412235
C5	C6	1.408279
C5	F13	1.332426
C6	N8	1.350446
C7	O15	1.355871
C7	C14	1.426179
C7	C9	1.362296
N8	C14	1.304349
C9	H16	1.083119
C14	C17	1.492637
O15	C30	1.371631
C17	H19	1.087011
C17	H20	1.091588
C17	H18	1.091006
C21	C30	1.397739
C21	C22	1.398201
C21	C31	1.543313
C22	F23	1.347728
C22	C24	1.377674
C24	C26	1.385066
C24	H25	1.081883
C26	C28	1.380051
C26	H27	1.081093
C28	C30	1.390986
C28	H29	1.082457
C31	O40	1.422492
C31	C32	1.528178
C31	C33	1.528141
C32	H34	1.090846
C32	H35	1.090660
C32	H36	1.085480
C33	H39	1.089900
C33	H38	1.091086
C33	H37	1.091519
O40	H41	0.961791

Solvation input


CPCM Dielectric	-0.03041911Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.51086498	Eh
Nuclear Repulsion	2190.49283660	Eh
Electronic Energy	-3429.00370158	Eh
One Electron Energy	-6047.77142871	Eh
Two Electron Energy	2618.76772713	Eh
Potential Energy	-2472.05374080	Eh
Kinetic Energy	1233.54287582	Eh
Virial Ratio	2.00402742
Dispersion correction	-0.021166262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.29323	26.10954	-2.18369
y	7.92582	-9.17243	-1.24661
z	-0.20978	-0.47095	-0.68074
μ [Debye]			6.62134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51086498	Eh
Final Single Point Energy	-1238.53203124
CPCM Dielectric	-0.03041911	Eh
Nuclear Repulsion	2190.4928366	Eh
Dispersion correction	-0.021166262	Eh

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