flutolanil_CONF41_water

Title:	flutolanil_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422427
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_CONF41_water
F	-3.683386	-1.652953	-1.599678
F	-2.098198	-2.009040	-0.185394
F	-4.134776	-2.410603	0.354780
O	4.313961	-0.101419	1.228231
O	-1.334454	0.204672	-1.972608
N	-0.109715	0.654656	-0.099786
C	5.722698	-0.290772	1.043057
C	-2.485354	0.796619	0.016517
C	1.207169	0.435295	-0.526452
C	3.496629	0.059043	0.168132
C	-3.493478	-0.151905	0.210285
C	2.156974	0.279461	0.476819
C	-1.257814	0.508008	-0.795581
C	6.410378	1.028207	0.741136
C	6.235046	-0.914761	2.324172
C	1.595460	0.384902	-1.865793
C	3.891968	-0.001309	-1.166889
C	-2.645023	2.076416	0.532549
C	-4.642859	0.196802	0.906104
C	2.932322	0.165461	-2.155118
C	-3.351787	-1.553280	-0.307325
C	-3.799927	2.422392	1.218841
C	-4.799089	1.482627	1.403103
H	5.889807	-0.995567	0.222014
H	1.857741	0.317961	1.518212
H	-0.213747	0.825389	0.890174
H	6.029563	1.503883	-0.162891
H	6.289533	1.728045	1.569700
H	7.477942	0.862426	0.595068
H	5.745472	-1.867176	2.528882
H	6.079661	-0.253744	3.178561
H	7.304774	-1.104077	2.239500
H	0.891172	0.521216	-2.668889
H	4.919314	-0.170273	-1.455484
H	-1.870248	2.817082	0.383563
H	-5.427330	-0.527126	1.076374
H	3.241398	0.127062	-3.191346
H	-3.913986	3.425282	1.606587
H	-5.701031	1.740967	1.940203

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	1.337935
F2	C21	1.339429
F3	C21	1.336584
O4	C10	1.348180
O4	C7	1.433417
O5	C13	1.217899
N6	C9	1.401551
N6	H26	1.009947
N6	C13	1.350469
C7	H24	1.094885
C7	C15	1.514305
C7	C14	1.517816
C8	C18	1.389123
C8	C11	1.397697
C8	C13	1.499885
C9	C12	1.390312
C9	C16	1.395401
C10	C12	1.392317
C10	C17	1.393634
C11	C19	1.388106
C11	C21	1.500616
C12	H25	1.084215
C14	H29	1.090189
C14	H28	1.091281
C14	H27	1.090208
C15	H32	1.089646
C15	H31	1.091361
C15	H30	1.090267
C16	C20	1.385303
C16	H33	1.076832
C17	H34	1.080405
C17	C20	1.387562
C18	H35	1.082155
C18	C22	1.387263
C19	H36	1.080953
C19	C23	1.387358
C20	H37	1.082022
C22	H38	1.081270
C22	C23	1.383993
C23	H39	1.081071

Solvation input


CPCM Dielectric	-0.03647480Eh
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	-1162.34464745	Eh
Nuclear Repulsion	1891.92975743	Eh
Electronic Energy	-3054.27440489	Eh
One Electron Energy	-5350.70924044	Eh
Two Electron Energy	2296.43483556	Eh
Potential Energy	-2320.08618883	Eh
Kinetic Energy	1157.74154138	Eh
Virial Ratio	2.00397594
Dispersion correction	-0.016547673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.09717	-45.08845	1.00872
y	14.49877	-12.84008	1.65869
z	11.07870	-8.77781	2.30089
μ [Debye]			7.65198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34464745	Eh
Final Single Point Energy	-1162.36119513
CPCM Dielectric	-0.0364748	Eh
Nuclear Repulsion	1891.92975743	Eh
Dispersion correction	-0.016547673	Eh

Report data

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