Fluacrypyrim_CONF136_octanol

Title:	Fluacrypyrim_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344766
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_CONF136_octanol
F	-4.594854	-2.410682	-1.060716
F	-2.987538	-3.840247	-0.962327
F	-3.687378	-2.879669	0.831860
O	0.752348	-0.737118	-1.889142
O	-2.472976	1.756260	0.174270
O	0.812159	-1.070580	1.616542
O	2.924201	2.912517	0.533967
O	-0.069390	0.814778	2.427997
N	-0.839041	0.557571	-0.877837
N	-2.878906	-0.395995	-0.181256
C	2.881555	-0.128301	-1.003639
C	2.933584	0.109400	0.374414
C	1.725005	0.324935	-1.845425
C	3.907166	-0.848383	-1.610870
C	-1.668124	2.951829	0.073172
C	4.009405	-0.387540	1.106752
C	1.896853	0.899537	1.083345
C	4.975081	-1.335417	-0.874316
C	5.022847	-1.107294	0.493107
C	-0.431925	-0.607624	-1.326391
C	-2.070501	3.831539	1.235748
C	-1.890087	3.610619	-1.272452
C	-2.038103	0.612941	-0.315737
C	-1.231368	-1.758822	-1.246079
C	-2.450682	-1.560172	-0.655531
C	0.784665	0.247722	1.778020
C	1.962821	2.240344	1.143602
C	-3.433211	-2.686453	-0.464888
C	-0.193542	-1.836040	2.276112
C	2.867041	4.331946	0.641899
H	1.275579	1.245196	-1.479405
H	2.040275	0.484820	-2.876468
H	3.867815	-1.026748	-2.679171
H	-0.616766	2.681167	0.174704
H	4.054169	-0.200635	2.172634
H	5.764066	-1.890446	-1.365086
H	5.850895	-1.481924	1.081119
H	-1.474601	4.744543	1.223657
H	-1.893142	3.333700	2.189910
H	-3.122350	4.118116	1.183235
H	-2.937688	3.881308	-1.415857
H	-1.583142	2.965084	-2.095988
H	-1.296592	4.523671	-1.334654
H	-0.886746	-2.711429	-1.619098
H	1.225158	2.815641	1.699231
H	-1.199754	-1.515699	2.007591
H	-0.046851	-2.863610	1.953870
H	-0.081540	-1.783249	3.360102
H	2.913998	4.651383	1.684395
H	1.958755	4.725533	0.181579
H	3.731668	4.723275	0.111879

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	1.334344
F2	C28	1.333158
F3	C28	1.335473
O4	C13	1.440809
O4	C20	1.317558
O5	C15	1.444781
O5	C23	1.317725
O6	C26	1.328439
O6	C29	1.425621
O7	C30	1.424674
O7	C27	1.322015
O8	C26	1.213850
N9	C23	1.325433
N9	C20	1.313249
N10	C25	1.328014
N10	C23	1.320222
C11	C12	1.399371
C11	C14	1.392525
C11	C13	1.500545
C12	C17	1.483816
C12	C16	1.393075
C13	H32	1.089958
C13	H31	1.087582
C14	C18	1.385697
C14	H33	1.083803
C15	C22	1.514588
C15	H34	1.090376
C15	C21	1.512409
C16	C19	1.386243
C16	H35	1.083071
C17	C27	1.343781
C17	C26	1.464376
C18	C19	1.387144
C18	H36	1.082317
C19	H37	1.082483
C20	C24	1.403858
C21	H39	1.090745
C21	H40	1.091453
C21	H38	1.090330
C22	H41	1.091469
C22	H43	1.090765
C22	H42	1.090478
C24	H44	1.079522
C24	C25	1.369283
C25	C28	1.506724
C27	H45	1.088043
C29	H46	1.089580
C29	H48	1.091039
C29	H47	1.086857
C30	H49	1.091349
C30	H51	1.087032
C30	H50	1.091691

Solvation input


CPCM Dielectric	-0.03863133Eh
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	-1560.13700966	Eh
Nuclear Repulsion	3232.58784724	Eh
Electronic Energy	-4792.72485690	Eh
One Electron Energy	-8569.26495016	Eh
Two Electron Energy	3776.54009326	Eh
Potential Energy	-3114.14065763	Eh
Kinetic Energy	1554.00364797	Eh
Virial Ratio	2.00394681
Dispersion correction	-0.031686129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.16652	-24.09268	3.07384
y	37.90396	-35.87702	2.02694
z	4.73706	-5.59191	-0.85485
μ [Debye]			9.60778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13700966	Eh
Final Single Point Energy	-1560.16869579
CPCM Dielectric	-0.03863133	Eh
Nuclear Repulsion	3232.58784724	Eh
Dispersion correction	-0.031686129	Eh

Report data

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