Fluacrypyrim_CONF177_octanol

Title:	Fluacrypyrim_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344752
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_CONF177_octanol
F	-4.301184	-2.618907	-1.148428
F	-2.991177	-3.341454	0.400833
F	-4.423924	-1.795195	0.833361
O	0.816091	-0.706203	-1.358793
O	-2.725675	2.169404	-1.020594
O	1.533383	-2.006372	1.482483
O	2.450704	2.530907	1.236172
O	0.084016	-0.607991	2.448675
N	-0.920960	0.777790	-1.217360
N	-3.059362	0.030931	-0.558271
C	3.045586	-0.010055	-0.963927
C	3.143219	-0.063798	0.431514
C	1.747311	0.356405	-1.616241
C	4.161305	-0.296658	-1.741060
C	-1.916435	3.303804	-1.397143
C	4.359933	-0.400428	1.013782
C	1.975932	0.256166	1.289202
C	5.373417	-0.627046	-1.150838
C	5.471626	-0.679846	0.230692
C	-0.454636	-0.447874	-1.120957
C	-1.095804	3.778590	-0.214649
C	-2.888423	4.354222	-1.888538
C	-2.202580	0.962749	-0.933478
C	-1.267263	-1.531396	-0.757463
C	-2.567400	-1.197533	-0.479609
C	1.092578	-0.795078	1.801541
C	1.704745	1.521520	1.652774
C	-3.576518	-2.246806	-0.087610
C	0.796670	-3.126359	1.965739
C	2.180243	3.805658	1.810765
H	1.362304	1.301068	-1.233758
H	1.864304	0.457568	-2.697142
H	4.082096	-0.259667	-2.821069
H	-1.253868	3.009373	-2.214254
H	4.439174	-0.438547	2.093229
H	6.234667	-0.845226	-1.768960
H	6.411698	-0.937590	0.701521
H	-0.398938	3.014349	0.127715
H	-1.736651	4.064213	0.621497
H	-0.510694	4.652348	-0.503883
H	-3.471437	3.994284	-2.736956
H	-2.338269	5.236281	-2.216026
H	-3.577158	4.662915	-1.100310
H	-0.872133	-2.534233	-0.692793
H	0.865861	1.754078	2.304972
H	1.265442	-4.003142	1.526841
H	0.853770	-3.199162	3.052474
H	-0.250109	-3.093287	1.665367
H	2.469307	3.827628	2.862867
H	1.125519	4.071537	1.720801
H	2.776586	4.531299	1.263435

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	1.337511
F2	C28	1.333962
F3	C28	1.330503
O4	C13	1.436171
O4	C20	1.318350
O5	C23	1.318042
O5	C15	1.443441
O6	C26	1.327908
O6	C29	1.425010
O7	C27	1.322450
O7	C30	1.424183
O8	C26	1.212840
N9	C23	1.325650
N9	C20	1.314916
N10	C25	1.325646
N10	C23	1.320280
C11	C12	1.399884
C11	C13	1.498441
C11	C14	1.389570
C12	C17	1.483430
C12	C16	1.390233
C13	H32	1.091910
C13	H31	1.089455
C14	H33	1.083541
C14	C18	1.388068
C15	H34	1.092408
C15	C22	1.513145
C15	C21	1.515635
C16	H35	1.083023
C16	C19	1.388224
C17	C27	1.344190
C17	C26	1.465578
C18	C19	1.386022
C18	H36	1.082326
C19	H37	1.082519
C20	C24	1.402323
C21	H40	1.090625
C21	H38	1.089449
C21	H39	1.091515
C22	H42	1.089929
C22	H43	1.091307
C22	H41	1.090538
C24	H44	1.079811
C24	C25	1.370775
C25	C28	1.507633
C27	H45	1.087737
C29	H48	1.089524
C29	H46	1.086797
C29	H47	1.090667
C30	H49	1.091311
C30	H50	1.091434
C30	H51	1.087083

Solvation input


CPCM Dielectric	-0.03949894Eh
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	-1560.13769077	Eh
Nuclear Repulsion	3179.28290151	Eh
Electronic Energy	-4739.42059228	Eh
One Electron Energy	-8462.73160006	Eh
Two Electron Energy	3723.31100779	Eh
Potential Energy	-3114.14716100	Eh
Kinetic Energy	1554.00947023	Eh
Virial Ratio	2.00394349
Dispersion correction	-0.029313773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.81565	-25.81425	3.00140
y	34.72190	-32.70137	2.02053
z	0.09267	-0.63642	-0.54375
μ [Debye]			9.29985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13769077	Eh
Final Single Point Energy	-1560.16700454
CPCM Dielectric	-0.03949894	Eh
Nuclear Repulsion	3179.28290151	Eh
Dispersion correction	-0.029313773	Eh

Report data

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