Fluacrypyrim_CONF31_octanol

Title:	Fluacrypyrim_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344742
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_CONF31_octanol
F	-3.699379	-0.762356	1.669488
F	-4.895235	-0.280207	-0.050952
F	-4.053994	-2.248718	0.153659
O	0.679329	-1.541061	-1.279149
O	-1.414038	2.502407	-1.539028
O	2.745366	-2.648022	0.786703
O	0.119216	0.984243	2.002151
O	0.784072	-3.061147	1.770277
N	-0.331160	0.494822	-1.443048
N	-2.540236	0.795104	-0.674246
C	2.549429	0.028220	-0.809419
C	2.385076	0.059034	0.581608
C	1.892096	-0.958056	-1.742639
C	3.428093	0.928644	-1.408217
C	-0.200083	3.143687	-1.997071
C	3.112825	0.994407	1.320269
C	1.434543	-0.815353	1.307787
C	4.149781	1.844551	-0.661345
C	3.990403	1.878401	0.715727
C	-0.380477	-0.772741	-1.105818
C	0.660011	3.518851	-0.806951
C	-0.640665	4.348063	-2.799429
C	-1.412394	1.225701	-1.213088
C	-1.519783	-1.359813	-0.542810
C	-2.564904	-0.491653	-0.352723
C	1.589651	-2.271363	1.323749
C	0.372726	-0.311972	1.966132
C	-3.819431	-0.950563	0.348809
C	3.003507	-4.046332	0.699236
C	-1.057705	1.410518	2.682980
H	1.728782	-0.488739	-2.715301
H	2.551086	-1.812117	-1.904369
H	3.545790	0.912201	-2.485992
H	0.344168	2.453796	-2.645046
H	2.994397	1.017363	2.396567
H	4.825869	2.531001	-1.154713
H	4.543710	2.588052	1.317077
H	0.135985	4.213021	-0.147057
H	1.569830	4.010036	-1.153150
H	0.958790	2.648394	-0.223044
H	-1.206187	5.054881	-2.189526
H	-1.253850	4.058034	-3.653722
H	0.237095	4.867358	-3.184441
H	-1.539455	-2.402094	-0.259863
H	-0.312238	-0.966904	2.499840
H	3.975097	-4.141335	0.221194
H	3.044780	-4.511824	1.684804
H	2.255857	-4.556796	0.090791
H	-1.270199	0.782927	3.549797
H	-1.914010	1.405516	2.009749
H	-0.879763	2.429501	3.018778

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	1.339413
F2	C28	1.329113
F3	C28	1.333533
O4	C13	1.423208
O4	C20	1.320435
O5	C23	1.317656
O5	C15	1.447318
O6	C29	1.424626
O6	C26	1.328897
O7	C27	1.321264
O7	C30	1.424915
O8	C26	1.213303
N9	C20	1.312582
N9	C23	1.325192
N10	C25	1.326548
N10	C23	1.322041
C11	C14	1.393332
C11	C12	1.401042
C11	C13	1.508551
C12	C16	1.396482
C12	C17	1.481689
C13	H31	1.092246
C13	H32	1.090800
C14	H33	1.084307
C14	C18	1.384752
C15	H34	1.091801
C15	C22	1.512750
C15	C21	1.515551
C16	C19	1.384579
C16	H35	1.083037
C17	C27	1.346947
C17	C26	1.464335
C18	H36	1.082460
C18	C19	1.386677
C19	H37	1.082301
C20	C24	1.399875
C21	H40	1.089914
C21	H39	1.090361
C21	H38	1.091758
C22	H41	1.091507
C22	H42	1.090839
C22	H43	1.090121
C24	C25	1.371901
C24	H44	1.080183
C25	C28	1.508835
C27	H45	1.087638
C29	H47	1.090748
C29	H48	1.090761
C29	H46	1.086985
C30	H51	1.087543
C30	H50	1.089276
C30	H49	1.091053

Solvation input


CPCM Dielectric	-0.03364306Eh
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	-1560.13516445	Eh
Nuclear Repulsion	3299.42135239	Eh
Electronic Energy	-4859.55651683	Eh
One Electron Energy	-8702.72813281	Eh
Two Electron Energy	3843.17161598	Eh
Potential Energy	-3114.13349985	Eh
Kinetic Energy	1553.99833540	Eh
Virial Ratio	2.00394906
Dispersion correction	-0.033837674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.79738	-32.51979	2.27759
y	21.67202	-20.84281	0.82921
z	-6.12931	5.44658	-0.68273
μ [Debye]			6.40065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13516445	Eh
Final Single Point Energy	-1560.16900212
CPCM Dielectric	-0.03364306	Eh
Nuclear Repulsion	3299.42135239	Eh
Dispersion correction	-0.033837674	Eh

Report data

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