fluindapyr_CONF28_octanol

Title:	fluindapyr_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422606
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_CONF28_octanol
F	5.048106	1.828558	0.200241
F	-5.652360	1.712182	-0.408092
F	-4.091440	1.642714	-1.930422
O	-1.357872	1.742524	-0.494504
N	-0.168019	0.030819	0.407055
N	-4.010613	-1.708244	0.647107
N	-4.727378	-0.671763	0.230790
C	4.464615	-1.120271	-0.017036
C	3.519911	-2.331978	0.188007
C	2.076054	-1.859362	-0.057378
C	3.507736	0.040518	0.149436
C	2.181572	-0.372056	0.164700
C	5.577065	-1.134808	1.031137
C	5.083125	-1.109717	-1.418277
C	1.548432	-2.184335	-1.455072
C	1.137894	0.538748	0.321150
C	3.775858	1.391856	0.243797
C	1.441646	1.893648	0.439010
C	2.761971	2.318124	0.387328
C	-1.315441	0.626612	-0.001682
C	-2.537239	-0.163519	0.193799
C	-3.856776	0.271220	-0.052646
C	-2.699063	-1.458245	0.649933
C	-4.311892	1.586978	-0.585774
C	-4.662954	-2.922685	1.083942
H	3.607253	-2.679349	1.220009
H	3.795309	-3.173181	-0.451689
H	1.409361	-2.329383	0.673917
H	6.301819	-0.334614	0.882065
H	5.174850	-1.042383	2.041548
H	6.123432	-2.079170	0.980086
H	4.324823	-1.126431	-2.202063
H	5.699972	-0.223570	-1.576466
H	5.722798	-1.983655	-1.558844
H	2.184770	-1.762238	-2.233808
H	0.541481	-1.793783	-1.611990
H	1.507001	-3.263924	-1.607793
H	0.665908	2.628857	0.585395
H	2.995886	3.371312	0.474730
H	-0.237053	-0.899248	0.787662
H	-1.992662	-2.208903	0.968966
H	-3.820049	2.438673	-0.120384
H	-4.181849	-3.787299	0.633290
H	-4.621964	-3.011920	2.168005
H	-5.700402	-2.888671	0.766955

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	1.345816
F2	C24	1.357977
F3	C24	1.363739
O4	C20	1.220628
N5	C20	1.355954
N5	C16	1.403845
N5	H40	1.007299
N6	C23	1.335167
N6	N7	1.327164
N6	C25	1.446112
N7	C22	1.314344
C8	C11	1.513526
C8	C14	1.531712
C8	C13	1.528536
C8	C9	1.550078
C9	H27	1.092098
C9	H26	1.092393
C9	C10	1.538929
C10	C15	1.528902
C10	C12	1.507492
C10	H28	1.095533
C11	C17	1.380908
C11	C12	1.388942
C12	C16	1.394024
C13	H31	1.092219
C13	H30	1.091444
C13	H29	1.089863
C14	H33	1.091229
C14	H32	1.090698
C14	H34	1.092112
C15	H35	1.090652
C15	H37	1.091124
C15	H36	1.091377
C16	C18	1.393524
C17	C19	1.380775
C18	C19	1.387843
C18	H38	1.078763
C19	H39	1.082386
C20	C21	1.468097
C21	C22	1.410996
C21	C23	1.382230
C22	C24	1.490830
C23	H41	1.079014
C24	H42	1.088063
C25	H44	1.088502
C25	H45	1.085328
C25	H43	1.087247

Solvation input


CPCM Dielectric	-0.03667055Eh
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	-1237.14478038	Eh
Nuclear Repulsion	2232.46455902	Eh
Electronic Energy	-3469.60933940	Eh
One Electron Energy	-6128.64776506	Eh
Two Electron Energy	2659.03842567	Eh
Potential Energy	-2469.29725393	Eh
Kinetic Energy	1232.15247355	Eh
Virial Ratio	2.00405170
Dispersion correction	-0.022567809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.65937	-30.70510	0.95427
y	-29.10118	25.20549	-3.89568
z	3.41184	-1.41056	2.00128
μ [Debye]			11.39341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14478038	Eh
Final Single Point Energy	-1237.16734819
CPCM Dielectric	-0.03667055	Eh
Nuclear Repulsion	2232.46455902	Eh
Dispersion correction	-0.022567809	Eh

Report data

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