Fluacrypyrim_CONF185_octanol

Title:	Fluacrypyrim_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344749
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF185_octanol
F	-4.762033	-2.483588	-0.518388
F	-4.127326	-1.825232	-2.468022
F	-3.496921	-3.741610	-1.721586
O	0.757641	-2.321707	0.396310
O	-1.841508	1.352537	0.476675
O	1.260504	2.571346	-0.366744
O	3.827050	0.147697	2.653288
O	1.333916	3.283318	1.746155
N	-0.537085	-0.439889	0.388692
N	-2.740999	-0.532490	-0.446004
C	2.634074	-0.873692	-0.096028
C	2.978448	0.478706	-0.018856
C	1.830706	-1.565641	0.970768
C	3.068317	-1.628976	-1.186231
C	-3.117527	2.025898	0.370138
C	3.758477	1.035816	-1.035597
C	2.554821	1.337730	1.110449
C	3.829459	-1.061883	-2.192277
C	4.180296	0.279913	-2.113932
C	-0.371958	-1.707791	0.101065
C	-3.323171	2.559046	-1.032524
C	-3.097451	3.120856	1.413719
C	-1.727598	0.089913	0.115117
C	-1.376628	-2.486207	-0.503921
C	-2.538734	-1.813674	-0.747797
C	1.663735	2.485019	0.894910
C	2.998986	1.138014	2.364655
C	-3.735794	-2.478379	-1.372651
C	0.497672	3.715322	-0.738318
C	4.179642	-0.008164	4.024824
H	2.439641	-2.311095	1.482467
H	1.439609	-0.874953	1.715155
H	2.809827	-2.679288	-1.248280
H	-3.908050	1.311854	0.611777
H	4.043354	2.078692	-0.972707
H	4.155857	-1.665096	-3.029655
H	4.784808	0.733753	-2.888732
H	-2.542722	3.271345	-1.305468
H	-4.281381	3.077372	-1.085900
H	-3.341112	1.761741	-1.774738
H	-4.052065	3.647282	1.405657
H	-2.311448	3.852505	1.219150
H	-2.951685	2.715599	2.415507
H	-1.217032	-3.527165	-0.741503
H	2.689322	1.786239	3.181186
H	-0.406423	3.820444	-0.141807
H	1.088149	4.627677	-0.650202
H	0.226601	3.567086	-1.779830
H	4.855777	-0.857436	4.080052
H	3.300282	-0.212853	4.637501
H	4.689805	0.878909	4.404497

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	C28	1.335275
F2	C28	1.334067
F3	C28	1.332129
O4	C13	1.432866
O4	C20	1.319112
O5	C15	1.446717
O5	C23	1.318302
O6	C26	1.327335
O6	C29	1.424311
O7	C30	1.424684
O7	C27	1.322772
O8	C26	1.212716
N9	C23	1.331486
N9	C20	1.310562
N10	C23	1.315000
N10	C25	1.331699
C11	C14	1.395551
C11	C13	1.504077
C11	C12	1.397687
C12	C16	1.397347
C12	C17	1.480781
C13	H31	1.090110
C13	H32	1.088172
C14	C18	1.383134
C14	H33	1.083431
C15	C22	1.512745
C15	C21	1.514595
C15	H34	1.092325
C16	C19	1.382797
C16	H35	1.082913
C17	C26	1.468592
C17	C27	1.345437
C18	C19	1.389115
C18	H36	1.082406
C19	H37	1.082460
C20	C24	1.407587
C21	H38	1.091315
C21	H39	1.090723
C21	H40	1.089449
C22	H42	1.091315
C22	H43	1.090440
C22	H41	1.090173
C24	C25	1.364649
C24	H44	1.079588
C25	C28	1.505067
C27	H45	1.087571
C29	H46	1.088239
C29	H48	1.086370
C29	H47	1.090330
C30	H49	1.086955
C30	H50	1.091121
C30	H51	1.091474

Solvation input


CPCM Dielectric	-0.03601320Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1560.13860104	Eh
Nuclear Repulsion	3136.04664909	Eh
Electronic Energy	-4696.18525013	Eh
One Electron Energy	-8377.16619843	Eh
Two Electron Energy	3680.98094830	Eh
Potential Energy	-3114.14736772	Eh
Kinetic Energy	1554.00876668	Eh
Virial Ratio	2.00394453
Dispersion correction	-0.027652444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.55356	-21.10975	1.44381
y	31.18758	-31.38309	-0.19551
z	13.30785	-12.36709	0.94076
μ [Debye]			4.40827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13860104	Eh
Final Single Point Energy	-1560.16625349
CPCM Dielectric	-0.0360132	Eh
Nuclear Repulsion	3136.04664909	Eh
Dispersion correction	-0.027652444	Eh

Report data

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