fluindapyr_CONF9_octanol

Title:	fluindapyr_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422594
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF9_octanol
F	4.851986	1.738761	-0.662348
F	-2.306353	-1.853800	-1.845735
F	-2.636020	0.134381	-2.674342
O	-0.760818	0.687464	1.697477
N	-0.526492	0.507236	-0.543160
N	-4.786769	0.058414	1.092545
N	-4.772285	-0.405659	-0.148152
C	3.953484	-0.623332	0.965227
C	2.991183	-1.817881	1.092458
C	1.562365	-1.277483	0.932743
C	3.138112	0.302494	0.086977
C	1.781924	-0.028802	0.110420
C	4.177630	0.046510	2.324699
C	5.289821	-1.064277	0.375601
C	0.637508	-2.325408	0.325785
C	0.859661	0.763854	-0.569029
C	3.551903	1.393968	-0.647916
C	1.315208	1.839335	-1.327851
C	2.662052	2.154155	-1.382837
C	-1.254695	0.489261	0.597946
C	-2.694890	0.205281	0.470502
C	-3.520125	-0.328754	-0.547723
C	-3.573937	0.428171	1.511156
C	-3.213230	-0.842229	-1.904128
C	-6.020969	0.116397	1.844624
H	3.128476	-2.360496	2.029748
H	3.193151	-2.524034	0.280462
H	1.164053	-0.984116	1.909805
H	4.762918	0.962465	2.225890
H	3.235432	0.308100	2.810489
H	4.721565	-0.621660	2.996191
H	5.178761	-1.423892	-0.648795
H	6.033264	-0.267994	0.376563
H	5.699056	-1.885464	0.968161
H	0.931563	-2.565216	-0.697251
H	-0.408649	-2.029542	0.308494
H	0.695200	-3.246440	0.908400
H	0.605874	2.448693	-1.873873
H	3.010069	2.994180	-1.969602
H	-1.012469	0.578782	-1.422837
H	-3.405857	0.827443	2.498391
H	-4.108350	-1.193236	-2.416439
H	-5.956776	-0.515982	2.727508
H	-6.230400	1.139461	2.148654
H	-6.826635	-0.238303	1.209971

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	C17	1.345105
F2	C24	1.359820
F3	C24	1.371192
O4	C20	1.221543
N5	C16	1.409944
N5	C20	1.353782
N5	H40	1.007534
N6	C25	1.446456
N6	N7	1.324727
N6	C23	1.335259
N7	C22	1.316615
C8	C9	1.539207
C8	C14	1.525742
C8	C11	1.514367
C8	C13	1.532023
C9	H26	1.091693
C9	H27	1.094888
C9	C10	1.535923
C10	H28	1.095156
C10	C12	1.511167
C10	C15	1.523780
C11	C12	1.396264
C11	C17	1.379350
C12	C16	1.393027
C13	H29	1.091466
C13	H30	1.091860
C13	H31	1.092345
C14	H33	1.089392
C14	H32	1.091350
C14	H34	1.092222
C15	H36	1.087327
C15	H37	1.091361
C15	H35	1.091137
C16	C18	1.392836
C17	C19	1.381965
C18	C19	1.384241
C18	H38	1.082872
C19	H39	1.082151
C20	C21	1.473448
C21	C23	1.380349
C21	C22	1.415270
C22	C24	1.482456
C23	H41	1.078101
C24	H42	1.089453
C25	H44	1.087638
C25	H45	1.085216
C25	H43	1.087892

Solvation input


CPCM Dielectric	-0.02708015Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1237.14657570	Eh
Nuclear Repulsion	2300.48166173	Eh
Electronic Energy	-3537.62823743	Eh
One Electron Energy	-6265.82522493	Eh
Two Electron Energy	2728.19698750	Eh
Potential Energy	-2469.30116524	Eh
Kinetic Energy	1232.15458954	Eh
Virial Ratio	2.00405143
Dispersion correction	-0.024051935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57223	-16.02971	-2.45748
y	-9.77093	9.64271	-0.12822
z	18.31245	-17.91910	0.39335
μ [Debye]			6.33431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.1465757	Eh
Final Single Point Energy	-1237.17062763
CPCM Dielectric	-0.02708015	Eh
Nuclear Repulsion	2300.48166173	Eh
Dispersion correction	-0.024051935	Eh

Report data

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