flutolanil_CONF13_gas

Title:	flutolanil_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422479
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_CONF13_gas
F	-3.367970	-0.649032	-2.468969
F	-1.834928	0.720222	-1.848604
F	-1.650112	-1.382748	-1.411621
O	4.008525	-1.391611	0.023734
O	-1.223706	2.438574	0.973095
N	-0.270219	0.383067	0.688330
C	5.405878	-1.345185	-0.231167
C	-2.659824	0.565874	0.874654
C	1.096458	0.664704	0.571101
C	3.308281	-0.258945	0.220018
C	-3.234234	-0.161226	-0.170578
C	1.932428	-0.422578	0.344968
C	-1.313376	1.243209	0.824236
C	5.936643	-2.736109	0.057208
C	5.688099	-0.916947	-1.663283
C	1.637134	1.947119	0.672489
C	3.854247	1.018429	0.316442
C	-3.385128	0.751610	2.046512
C	-4.499004	-0.716620	-0.010926
C	3.006109	2.092457	0.541244
C	-2.521353	-0.359876	-1.479417
C	-4.638703	0.187265	2.204345
C	-5.194925	-0.552914	1.174087
H	5.885367	-0.644961	0.464265
H	1.525811	-1.423686	0.255931
H	-0.502708	-0.595185	0.640594
H	7.015069	-2.765567	-0.097637
H	5.735974	-3.029829	1.087051
H	5.481444	-3.473783	-0.604612
H	6.763606	-0.875155	-1.838553
H	5.277316	0.066228	-1.891841
H	5.259903	-1.631182	-2.367614
H	1.012419	2.806076	0.846272
H	4.915735	1.196402	0.222972
H	-2.955737	1.346198	2.841764
H	-4.956291	-1.271808	-0.817492
H	3.431585	3.084589	0.616517
H	-5.183249	0.333409	3.127436
H	-6.176708	-0.992627	1.284060

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	1.334011
F2	C21	1.331950
F3	C21	1.345334
O4	C7	1.421170
O4	C10	1.346032
O5	C13	1.207931
N6	C9	1.400310
N6	C13	1.358857
N6	H26	1.006631
C7	C15	1.521181
C7	C14	1.516424
C7	H24	1.097201
C8	C18	1.390617
C8	C13	1.508061
C8	C11	1.396829
C9	C12	1.390023
C9	C16	1.395420
C10	C12	1.391172
C10	C17	1.392502
C11	C19	1.390537
C11	C21	1.503569
C12	H25	1.084197
C14	H27	1.089884
C14	H28	1.089549
C14	H29	1.090585
C15	H30	1.090496
C15	H32	1.090672
C15	H31	1.089777
C16	C20	1.382910
C16	H33	1.076233
C17	H34	1.080355
C17	C20	1.386871
C18	C22	1.383780
C18	H35	1.081821
C19	C23	1.383966
C19	H36	1.080691
C20	H37	1.082138
C22	H38	1.081659
C22	C23	1.385164
C23	H39	1.081360

Total SCF energy

	Value	Units
Total Energy	-1162.33272634	Eh
Nuclear Repulsion	1917.64506724	Eh
Electronic Energy	-3079.97779358	Eh
One Electron Energy	-5400.86214625	Eh
Two Electron Energy	2320.88435267	Eh
Potential Energy	-2320.09238716	Eh
Kinetic Energy	1157.75966082	Eh
Virial Ratio	2.00394993
Dispersion correction	-0.017091104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.04279	-36.99365	0.04913
y	-6.20002	5.08985	-1.11017
z	9.01019	-8.44018	0.57001
μ [Debye]			3.17449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33272634	Eh
Final Single Point Energy	-1162.34981744
Nuclear Repulsion	1917.64506724	Eh
Dispersion correction	-0.017091104	Eh

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