Fluacrypyrim_CONF131_octanol

Title:	Fluacrypyrim_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344769
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_CONF131_octanol
F	-3.295221	0.768895	-3.220629
F	-2.540187	-1.138940	-3.870382
F	-4.354074	-1.034690	-2.714962
O	0.507861	-2.048972	-0.103587
O	-2.665899	0.821834	1.511671
O	2.548542	1.065369	2.617391
O	1.152246	0.902979	-1.803675
O	0.996210	2.532424	1.963638
N	-1.073882	-0.640861	0.770086
N	-2.838618	0.132903	-0.588500
C	2.717412	-1.396027	0.476183
C	2.946877	-0.051131	0.162342
C	1.394158	-1.856007	1.013666
C	3.713404	-2.335228	0.231048
C	-2.074921	0.828981	2.830200
C	4.169204	0.314705	-0.393351
C	1.923468	0.998467	0.391310
C	4.929033	-1.960720	-0.322129
C	5.155177	-0.630171	-0.638887
C	-0.599792	-1.346626	-0.231642
C	-2.683162	-0.281955	3.661411
C	-2.335066	2.204817	3.403734
C	-2.168320	0.072857	0.548121
C	-1.235597	-1.393359	-1.481188
C	-2.352946	-0.608760	-1.576740
C	1.756267	1.621091	1.706671
C	1.118906	1.432326	-0.594811
C	-3.136534	-0.505841	-2.858950
C	2.475363	1.571130	3.947882
C	0.310496	1.497344	-2.787738
H	1.492245	-2.823553	1.506930
H	0.965919	-1.156403	1.728606
H	3.532098	-3.375664	0.474283
H	-0.999941	0.672245	2.740351
H	4.349793	1.354921	-0.634732
H	5.692410	-2.705164	-0.507328
H	6.097566	-0.324656	-1.075164
H	-2.480083	-1.265296	3.234961
H	-3.764067	-0.161059	3.753268
H	-2.257695	-0.265910	4.665331
H	-1.898145	2.985659	2.781519
H	-1.881600	2.278585	4.391765
H	-3.402557	2.403059	3.509777
H	-0.836052	-1.983026	-2.292249
H	0.396628	2.225946	-0.417507
H	1.475461	1.459999	4.368857
H	3.173466	0.977017	4.531355
H	2.771427	2.619370	3.997440
H	0.759284	2.416202	-3.168967
H	-0.678889	1.722694	-2.387984
H	0.214970	0.784034	-3.602425

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	1.334521
F2	C28	1.333956
F3	C28	1.335222
O4	C13	1.439101
O4	C20	1.317795
O5	C23	1.317945
O5	C15	1.444931
O6	C29	1.425256
O6	C26	1.328886
O7	C27	1.320103
O7	C30	1.424848
O8	C26	1.214186
N9	C23	1.325314
N9	C20	1.313897
N10	C23	1.320913
N10	C25	1.327614
C11	C14	1.390752
C11	C13	1.500490
C11	C12	1.399963
C12	C16	1.391659
C12	C17	1.483728
C13	H31	1.090447
C13	H32	1.088106
C14	H33	1.083763
C14	C18	1.387089
C15	H34	1.090056
C15	C22	1.513123
C15	C21	1.514941
C16	H35	1.083017
C16	C19	1.387523
C17	C26	1.464852
C17	C27	1.344615
C18	C19	1.386303
C18	H36	1.082238
C19	H37	1.082485
C20	C24	1.402782
C21	H38	1.090899
C21	H39	1.091517
C21	H40	1.090475
C22	H43	1.090909
C22	H41	1.089847
C22	H42	1.089623
C24	C25	1.368647
C24	H44	1.079427
C25	C28	1.506209
C27	H45	1.087637
C29	H46	1.090584
C29	H48	1.090375
C29	H47	1.086627
C30	H50	1.090628
C30	H51	1.087038
C30	H49	1.091351

Solvation input


CPCM Dielectric	-0.03561724Eh
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	-1560.13715471	Eh
Nuclear Repulsion	3220.81295952	Eh
Electronic Energy	-4780.95011423	Eh
One Electron Energy	-8545.16885264	Eh
Two Electron Energy	3764.21873841	Eh
Potential Energy	-3114.14359183	Eh
Kinetic Energy	1554.00643712	Eh
Virial Ratio	2.00394510
Dispersion correction	-0.031233833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49152	-19.38581	2.10572
y	8.51943	-9.26263	-0.74320
z	35.00208	-34.10277	0.89931
μ [Debye]			6.11890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13715471	Eh
Final Single Point Energy	-1560.16838854
CPCM Dielectric	-0.03561724	Eh
Nuclear Repulsion	3220.81295952	Eh
Dispersion correction	-0.031233833	Eh

Report data

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