Fluacrypyrim_CONF165_octanol

Title:	Fluacrypyrim_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344757
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_CONF165_octanol
F	-4.874950	-2.028036	0.729766
F	-5.114288	-1.622889	-1.369028
F	-4.177054	-3.450452	-0.725295
O	0.435961	-1.798124	-1.383629
O	-1.796586	1.711330	0.354316
O	4.516905	0.340731	-1.556064
O	1.442002	2.250786	1.345886
O	3.996374	2.489605	-1.871061
N	-0.677160	-0.025738	-0.460859
N	-2.991707	-0.195341	-0.033072
C	2.266713	-1.132632	0.064443
C	2.914083	-0.027989	0.624857
C	1.661721	-1.066500	-1.311437
C	2.215042	-2.328380	0.777048
C	-3.009282	2.383250	0.770571
C	3.479317	-0.143891	1.894388
C	2.995803	1.271284	-0.082518
C	2.779519	-2.430996	2.038077
C	3.413129	-1.332972	2.601734
C	-0.671923	-1.255236	-0.914678
C	-2.795230	3.860411	0.522265
C	-3.300543	2.075429	2.224400
C	-1.848914	0.456597	-0.049873
C	-1.826474	-2.058611	-0.949678
C	-2.954072	-1.447269	-0.483192
C	3.865556	1.458227	-1.246987
C	2.274150	2.331575	0.324456
C	-4.287539	-2.148949	-0.460533
C	5.393539	0.378700	-2.678982
C	0.810021	3.462225	1.746603
H	1.504889	-0.038973	-1.640470
H	2.307886	-1.558631	-2.039065
H	1.725603	-3.193846	0.347371
H	-3.832847	2.031152	0.146580
H	3.981494	0.712021	2.328369
H	2.727630	-3.368328	2.576963
H	3.857403	-1.402836	3.586287
H	-2.026882	4.279311	1.173523
H	-3.724594	4.394473	0.723069
H	-2.520031	4.058003	-0.514474
H	-3.458261	1.010482	2.394170
H	-4.209082	2.594872	2.532112
H	-2.488431	2.413740	2.870760
H	-1.794450	-3.072005	-1.320368
H	2.350099	3.290420	-0.184016
H	6.204635	1.092728	-2.532560
H	5.811367	-0.620937	-2.764718
H	4.860588	0.622181	-3.598671
H	0.089862	3.202601	2.517651
H	0.293264	3.936024	0.911649
H	1.537525	4.161250	2.162232

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	1.332848
F2	C28	1.336270
F3	C28	1.332748
O4	C20	1.319867
O4	C13	1.429326
O5	C15	1.447541
O5	C23	1.319266
O6	C26	1.329880
O6	C29	1.425087
O7	C30	1.423924
O7	C27	1.319968
O8	C26	1.212568
N9	C23	1.332128
N9	C20	1.310589
N10	C25	1.330920
N10	C23	1.315782
C11	C12	1.397637
C11	C14	1.392943
C11	C13	1.504472
C12	C17	1.481610
C12	C16	1.394501
C13	H31	1.090262
C13	H32	1.090488
C14	C18	1.385409
C14	H33	1.083146
C15	C21	1.513102
C15	H34	1.091603
C15	C22	1.514333
C16	C19	1.385147
C16	H35	1.083100
C17	C27	1.345596
C17	C26	1.465403
C18	C19	1.387382
C18	H36	1.082443
C19	H37	1.082407
C20	C24	1.406991
C21	H40	1.090690
C21	H39	1.090533
C21	H38	1.090859
C22	H41	1.089866
C22	H43	1.091678
C22	H42	1.090849
C24	C25	1.364854
C24	H44	1.079539
C25	C28	1.506985
C27	H45	1.087978
C29	H48	1.090480
C29	H46	1.090483
C29	H47	1.086833
C30	H51	1.091167
C30	H50	1.090262
C30	H49	1.086531

Solvation input


CPCM Dielectric	-0.03550539Eh
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	-1560.13912626	Eh
Nuclear Repulsion	3103.87377629	Eh
Electronic Energy	-4664.01290255	Eh
One Electron Energy	-8312.20588414	Eh
Two Electron Energy	3648.19298159	Eh
Potential Energy	-3114.14018497	Eh
Kinetic Energy	1554.00105871	Eh
Virial Ratio	2.00394985
Dispersion correction	-0.027160312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.97594	-25.55635	0.41959
y	29.90549	-29.30309	0.60240
z	10.60738	-10.00041	0.60697
μ [Debye]			2.42119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13912626	Eh
Final Single Point Energy	-1560.16628657
CPCM Dielectric	-0.03550539	Eh
Nuclear Repulsion	3103.87377629	Eh
Dispersion correction	-0.027160312	Eh

Report data

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