flutolanil_CONF7_gas

Title:	flutolanil_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422461
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_CONF7_gas
F	-1.771500	-0.898153	-1.751312
F	-2.475079	-2.143177	-0.137822
F	-3.822620	-1.530538	-1.692239
O	4.564838	-0.015314	-0.296772
O	-0.055894	1.672143	-0.386405
N	-0.184208	-0.314924	0.732944
C	4.485134	1.285172	-0.869040
C	-2.182582	0.969663	0.363116
C	1.134275	-0.790478	0.730782
C	3.479231	-0.614749	0.221559
C	-3.162087	0.109645	-0.139260
C	2.195123	-0.078088	0.174321
C	-0.696503	0.807574	0.166436
C	4.412688	2.355718	0.209125
C	5.720198	1.440577	-1.735341
C	1.355282	-2.026890	1.330008
C	3.702792	-1.853800	0.821615
C	-2.575892	2.109942	1.055198
C	-4.505428	0.385122	0.091213
C	2.639109	-2.544720	1.366610
C	-2.804589	-1.113033	-0.938268
C	-3.913587	2.373480	1.291258
C	-4.880720	1.505603	0.811904
H	3.601160	1.351644	-1.514778
H	2.002029	0.875675	-0.285211
H	-0.838520	-0.909263	1.214559
H	5.304819	2.329273	0.836326
H	4.350790	3.343500	-0.248420
H	3.541745	2.238482	0.853264
H	6.629833	1.375146	-1.137043
H	5.710951	2.412282	-2.228714
H	5.760615	0.671781	-2.506302
H	0.532208	-2.586219	1.758213
H	4.705266	-2.258706	0.848186
H	-1.818603	2.795177	1.411835
H	-5.271253	-0.267882	-0.302386
H	2.809918	-3.507740	1.829155
H	-4.199229	3.259964	1.841218
H	-5.929422	1.705206	0.984479

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	1.332099
F2	C21	1.345543
F3	C21	1.333855
O4	C10	1.344073
O4	C7	1.423063
O5	C13	1.209749
N6	C9	1.401625
N6	H26	1.006636
N6	C13	1.357711
C7	C14	1.521104
C7	C15	1.516579
C7	H24	1.096725
C8	C13	1.507775
C8	C18	1.390650
C8	C11	1.396940
C9	C12	1.393753
C9	C16	1.391629
C10	C17	1.394738
C10	C12	1.392541
C11	C19	1.390529
C11	C21	1.503715
C12	H25	1.076159
C14	H27	1.090861
C14	H28	1.090363
C14	H29	1.089588
C15	H30	1.090723
C15	H31	1.089822
C15	H32	1.089524
C16	C20	1.384810
C16	H33	1.083356
C17	H34	1.081485
C17	C20	1.380511
C18	H35	1.081769
C18	C22	1.383692
C19	C23	1.384094
C19	H36	1.080658
C20	H37	1.081911
C22	H38	1.081620
C22	C23	1.385040
C23	H39	1.081388

Total SCF energy

	Value	Units
Total Energy	-1162.33388181	Eh
Nuclear Repulsion	1940.86109087	Eh
Electronic Energy	-3103.19497268	Eh
One Electron Energy	-5447.28337939	Eh
Two Electron Energy	2344.08840671	Eh
Potential Energy	-2320.09084605	Eh
Kinetic Energy	1157.75696424	Eh
Virial Ratio	2.00395326
Dispersion correction	-0.017483805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.91424	-33.87753	-0.96328
y	16.29143	-15.85772	0.43370
z	6.68123	-5.77976	0.90147
μ [Debye]			3.52995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33388181	Eh
Final Single Point Energy	-1162.35136561
Nuclear Repulsion	1940.86109087	Eh
Dispersion correction	-0.017483805	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License