ipflufenoquin_CONF2_water

Title:	ipflufenoquin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380517
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_CONF2_water
C	4.673535	-0.542174	-1.016465
C	3.864450	-1.544773	-1.561267
C	2.530091	-1.574948	-1.256318
C	1.971171	-0.609178	-0.394184
C	4.156796	0.408925	-0.184861
C	2.789801	0.402456	0.152097
C	0.160988	0.355931	0.826664
N	2.318151	1.360234	0.979711
C	0.605610	-0.603546	-0.031914
F	5.977468	-0.513976	-1.312334
H	4.306681	-2.283994	-2.216112
H	1.896432	-2.347636	-1.671091
F	4.948172	1.355413	0.318907
C	1.058097	1.354714	1.313283
O	-1.107434	0.468170	1.285171
H	-0.048478	-1.366387	-0.435889
C	0.549946	2.428160	2.217502
H	0.119693	2.014319	3.130859
H	-0.232986	3.015899	1.733272
H	1.359371	3.099548	2.493074
C	-3.044805	-0.160070	-0.007962
C	-4.028764	-1.144058	-0.132141
F	-5.078711	-0.922079	-0.943284
C	-4.022202	-2.353363	0.529640
H	-4.821852	-3.062096	0.360063
C	-2.988167	-2.624745	1.409312
H	-2.958615	-3.565288	1.941422
C	-2.010746	-1.672408	1.620135
H	-1.213867	-1.848419	2.331232
C	-2.054353	-0.465593	0.932706
C	-3.110461	1.130737	-0.851139
C	-3.158097	0.790933	-2.341593
C	-4.316227	1.970939	-0.428960
H	-2.300110	0.181591	-2.630512
H	-3.127067	1.715472	-2.920372
H	-4.060763	0.261301	-2.628619
H	-5.262601	1.454375	-0.571936
H	-4.348079	2.889027	-1.018385
H	-4.244835	2.246698	0.625657
O	-1.939236	1.912962	-0.724031
H	-1.925426	2.325390	0.146896

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	C2	1.398797
C1	F10	1.337376
C1	C5	1.364981
C2	H11	1.082053
C2	C3	1.369094
C3	H12	1.081946
C3	C4	1.410099
C4	C6	1.411376
C4	C9	1.412809
C5	C6	1.407927
C5	F13	1.332628
C6	N8	1.350828
C7	C9	1.362146
C7	C14	1.427995
C7	O15	1.353411
N8	C14	1.303471
C9	H16	1.083030
C14	C17	1.492687
O15	C30	1.375791
C17	H20	1.087139
C17	H19	1.092199
C17	H18	1.091148
C21	C22	1.397078
C21	C30	1.399713
C21	C31	1.543192
C22	C24	1.378556
C22	F23	1.345220
C24	C26	1.384449
C24	H25	1.081896
C26	H27	1.081034
C26	C28	1.380849
C28	H29	1.082430
C28	C30	1.389555
C31	O40	1.414143
C31	C32	1.529441
C31	C33	1.529067
C32	H36	1.085219
C32	H35	1.091201
C32	H34	1.091290
C33	H39	1.092409
C33	H37	1.087614
C33	H38	1.091477
O40	H41	0.963743

Solvation input


CPCM Dielectric	-0.03149795Eh
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	-1238.51136268	Eh
Nuclear Repulsion	2203.75725295	Eh
Electronic Energy	-3442.26861564	Eh
One Electron Energy	-6074.64600417	Eh
Two Electron Energy	2632.37738853	Eh
Potential Energy	-2472.05022152	Eh
Kinetic Energy	1233.53885883	Eh
Virial Ratio	2.00403109
Dispersion correction	-0.021108011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.33992	27.79527	-2.54465
y	4.31077	-5.99585	-1.68508
z	0.76798	-0.35047	0.41751
μ [Debye]			7.82984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51136268	Eh
Final Single Point Energy	-1238.53247069
CPCM Dielectric	-0.03149795	Eh
Nuclear Repulsion	2203.75725295	Eh
Dispersion correction	-0.021108011	Eh

Report data

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