ipflufenoquin_CONF15_water

Title:	ipflufenoquin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380521
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_CONF15_water
C	4.846559	-0.950684	0.585150
C	4.041219	-2.034773	0.948890
C	2.683330	-1.942438	0.806909
C	2.097373	-0.766225	0.295805
C	4.305594	0.201463	0.092686
C	2.912047	0.329666	-0.065516
C	0.231201	0.537564	-0.416538
N	2.412351	1.485741	-0.552753
C	0.705015	-0.624416	0.111886
F	6.172959	-1.043726	0.720620
H	4.506208	-2.932424	1.334157
H	2.050468	-2.775787	1.081168
F	5.100396	1.215623	-0.246319
C	1.125539	1.603939	-0.729379
O	-1.079878	0.809663	-0.646388
H	0.049542	-1.442700	0.382270
C	0.586336	2.893051	-1.254401
H	0.014528	2.745147	-2.171310
H	1.399525	3.583509	-1.462887
H	-0.084322	3.363433	-0.531815
C	-3.189049	-0.097778	-0.033072
C	-4.088962	-1.138344	-0.254427
F	-5.248049	-1.185408	0.420670
C	-3.875897	-2.178435	-1.140176
H	-4.628028	-2.948355	-1.249983
C	-2.705402	-2.205616	-1.874342
H	-2.525919	-3.002562	-2.582391
C	-1.766229	-1.205227	-1.702552
H	-0.849269	-1.210705	-2.277202
C	-2.009160	-0.192518	-0.787150
C	-3.392413	1.075877	0.949060
C	-4.826648	1.268816	1.437016
C	-2.494901	0.858287	2.169783
H	-5.154020	0.469532	2.095182
H	-5.538492	1.367827	0.617543
H	-4.857478	2.192778	2.015723
H	-2.760689	-0.068046	2.679305
H	-2.622658	1.678210	2.879174
H	-1.436285	0.800290	1.914504
O	-3.093873	2.301420	0.296371
H	-2.145163	2.351180	0.139118

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	1.364773
C1	F10	1.336543
C1	C2	1.398617
C2	H11	1.081861
C2	C3	1.368410
C3	H12	1.081759
C3	C4	1.409982
C4	C9	1.411594
C4	C6	1.412524
C5	C6	1.408346
C5	F13	1.332349
C6	N8	1.350409
C7	O15	1.358601
C7	C14	1.426487
C7	C9	1.361591
N8	C14	1.304244
C9	H16	1.082747
C14	C17	1.492715
O15	C30	1.373953
C17	H18	1.090670
C17	H19	1.086957
C17	H20	1.092324
C21	C30	1.403477
C21	C22	1.393420
C21	C31	1.543828
C22	F23	1.342182
C22	C24	1.382656
C24	C26	1.381954
C24	H25	1.081913
C26	C28	1.382872
C26	H27	1.081051
C28	C30	1.386563
C28	H29	1.082159
C31	C32	1.527205
C31	O40	1.420241
C31	C33	1.530698
C32	H34	1.085914
C32	H36	1.090669
C32	H35	1.089982
C33	H39	1.090504
C33	H38	1.091710
C33	H37	1.090114
O40	H41	0.962941

Solvation input


CPCM Dielectric	-0.03240824Eh
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	-1238.51226307	Eh
Nuclear Repulsion	2191.91234569	Eh
Electronic Energy	-3430.42460876	Eh
One Electron Energy	-6049.93288484	Eh
Two Electron Energy	2619.50827608	Eh
Potential Energy	-2472.05443151	Eh
Kinetic Energy	1233.54216844	Eh
Virial Ratio	2.00402912
Dispersion correction	-0.021182654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.65376	27.68863	-0.96513
y	4.88298	-7.12515	-2.24218
z	3.78707	-3.58239	0.20468
μ [Debye]			6.22648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51226307	Eh
Final Single Point Energy	-1238.53344572
CPCM Dielectric	-0.03240824	Eh
Nuclear Repulsion	2191.91234569	Eh
Dispersion correction	-0.021182654	Eh

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