flutolanil_CONF52_water

Title:	flutolanil_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422423
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF52_water
F	-2.150399	-1.705050	1.220159
F	-4.182564	-1.391671	1.832002
F	-3.767484	-2.114639	-0.143266
O	4.888712	0.304256	0.333200
O	-1.263673	-1.256279	-1.546304
N	0.158689	0.102848	-0.387195
C	4.801013	1.557439	1.022432
C	-2.171220	0.615748	-0.412427
C	1.418293	-0.463714	-0.622622
C	3.791420	-0.266988	-0.203173
C	-3.277602	0.149384	0.303014
C	2.497615	0.211483	-0.043737
C	-1.052621	-0.289791	-0.835153
C	6.056129	1.667829	1.861782
C	4.672689	2.705376	0.037469
C	1.630921	-1.619381	-1.367423
C	4.010725	-1.426496	-0.950714
C	-2.136727	1.941287	-0.827185
C	-4.332767	1.008718	0.578398
C	2.934443	-2.080086	-1.515938
C	-3.342900	-1.265536	0.798593
C	-3.197756	2.793330	-0.557114
C	-4.297087	2.325121	0.141561
H	3.938459	1.543572	1.696280
H	2.296730	1.108120	0.528561
H	0.163257	0.910501	0.219165
H	6.034994	2.595884	2.432282
H	6.134811	0.844406	2.572201
H	6.953310	1.678202	1.240502
H	3.775927	2.634324	-0.578967
H	5.538509	2.744533	-0.625885
H	4.620472	3.651233	0.577002
H	0.818774	-2.158931	-1.823152
H	5.017756	-1.802815	-1.077265
H	-1.285100	2.310378	-1.383976
H	-5.191258	0.666233	1.139228
H	3.106966	-2.979276	-2.092711
H	-3.161634	3.819826	-0.895509
H	-5.128135	2.982179	0.357540

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.339010
F2	C21	1.337490
F3	C21	1.337290
O4	C10	1.348357
O4	C7	1.432899
O5	C13	1.218350
N6	C9	1.401078
N6	C13	1.349853
N6	H26	1.009949
C7	C14	1.513939
C7	H24	1.094652
C7	C15	1.518018
C8	C18	1.389341
C8	C13	1.499987
C8	C11	1.397652
C9	C12	1.398547
C9	C16	1.391224
C10	C17	1.396915
C10	C12	1.388627
C11	C21	1.500620
C11	C19	1.388404
C12	H25	1.082515
C14	H29	1.091343
C14	H27	1.089588
C14	H28	1.090372
C15	H31	1.091428
C15	H32	1.090169
C15	H30	1.090515
C16	C20	1.390495
C16	H33	1.076283
C17	H34	1.082471
C17	C20	1.380232
C18	H35	1.082365
C18	C22	1.387335
C19	C23	1.387450
C19	H36	1.081126
C20	H37	1.082115
C22	C23	1.384159
C22	H38	1.081439
C23	H39	1.081209

Solvation input


CPCM Dielectric	-0.03835106Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.34464084	Eh
Nuclear Repulsion	1906.38171801	Eh
Electronic Energy	-3068.72635886	Eh
One Electron Energy	-5379.12589942	Eh
Two Electron Energy	2310.39954056	Eh
Potential Energy	-2320.08231688	Eh
Kinetic Energy	1157.73767603	Eh
Virial Ratio	2.00397928
Dispersion correction	-0.016708178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.02893	-40.66333	0.36561
y	24.13986	-20.37712	3.76274
z	-0.63194	1.82349	1.19155
μ [Debye]			10.07517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34464084	Eh
Final Single Point Energy	-1162.36134902
CPCM Dielectric	-0.03835106	Eh
Nuclear Repulsion	1906.38171801	Eh
Dispersion correction	-0.016708178	Eh

Report data

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