Fluacrypyrim_CONF37_octanol

Title:	Fluacrypyrim_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344738
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_CONF37_octanol
F	-4.056228	-2.322649	0.077243
F	-3.830089	-0.804730	1.584510
F	-4.889222	-0.365836	-0.233854
O	0.748684	-1.627135	-1.097101
O	-1.386640	2.356256	-1.701570
O	2.835493	-2.520714	1.083699
O	-0.000446	1.075978	1.846782
O	0.876348	-2.931635	2.073042
N	-0.283248	0.375730	-1.432402
N	-2.521699	0.695217	-0.762726
C	2.575760	0.014786	-0.717547
C	2.379807	0.145887	0.662729
C	1.962188	-1.059185	-1.580042
C	3.435988	0.897337	-1.367176
C	-0.175687	2.974696	-2.195636
C	3.051644	1.164996	1.341100
C	1.445040	-0.706747	1.434042
C	4.104619	1.896283	-0.679444
C	3.909697	2.032649	0.686871
C	-0.326844	-0.865689	-1.007778
C	0.658609	3.467579	-1.031571
C	-0.620652	4.094722	-3.109484
C	-1.379848	1.104899	-1.288551
C	-1.479459	-1.430200	-0.447819
C	-2.545324	-0.569070	-0.363984
C	1.657698	-2.148909	1.574272
C	0.334523	-0.194784	1.997085
C	-3.844181	-1.018981	0.262314
C	3.148767	-3.910425	1.102558
C	-1.128517	1.539524	2.581067
H	1.813794	-0.674158	-2.591442
H	2.640280	-1.910235	-1.655955
H	3.578026	0.803230	-2.437981
H	0.389054	2.239333	-2.771685
H	2.903291	1.268144	2.409089
H	4.765756	2.568802	-1.210754
H	4.419156	2.810676	1.240618
H	1.565346	3.943335	-1.406218
H	0.962205	2.656323	-0.371002
H	0.113137	4.206754	-0.442188
H	0.255509	4.595305	-3.521905
H	-1.210782	4.841272	-2.575956
H	-1.210547	3.718991	-3.945988
H	-1.500530	-2.453842	-0.103496
H	-0.336104	-0.819301	2.583080
H	4.127379	-4.001610	0.638239
H	3.200355	-4.299069	2.120103
H	2.427023	-4.493843	0.529732
H	-0.878809	1.669263	3.634868
H	-1.972759	0.856694	2.494463
H	-1.406620	2.501286	2.159309

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	1.333704
F2	C28	1.339516
F3	C28	1.328492
O4	C13	1.424216
O4	C20	1.320810
O5	C23	1.317773
O5	C15	1.446712
O6	C26	1.328948
O6	C29	1.424708
O7	C30	1.423585
O7	C27	1.322736
O8	C26	1.213235
N9	C20	1.312756
N9	C23	1.324731
N10	C25	1.325886
N10	C23	1.322178
C11	C14	1.393164
C11	C12	1.400267
C11	C13	1.507906
C12	C16	1.396472
C12	C17	1.481789
C13	H31	1.092335
C13	H32	1.090806
C14	H33	1.084276
C14	C18	1.384896
C15	H34	1.091569
C15	C22	1.512472
C15	C21	1.514606
C16	C19	1.384591
C16	H35	1.083166
C17	C26	1.464486
C17	C27	1.346243
C18	H36	1.082439
C18	C19	1.386869
C19	H37	1.082363
C20	C24	1.400267
C21	H39	1.089338
C21	H38	1.090356
C21	H40	1.091463
C22	H41	1.090107
C22	H43	1.090362
C22	H42	1.090982
C24	H44	1.080206
C24	C25	1.372822
C25	C28	1.510529
C27	H45	1.087728
C29	H47	1.090460
C29	H48	1.090606
C29	H46	1.087009
C30	H50	1.089267
C30	H49	1.090726
C30	H51	1.086373

Solvation input


CPCM Dielectric	-0.03386487Eh
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	-1560.13546718	Eh
Nuclear Repulsion	3298.06951181	Eh
Electronic Energy	-4858.20497899	Eh
One Electron Energy	-8700.07331228	Eh
Two Electron Energy	3841.86833329	Eh
Potential Energy	-3114.14210946	Eh
Kinetic Energy	1554.00664228	Eh
Virial Ratio	2.00394389
Dispersion correction	-0.033903154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.06056	-32.75129	2.30927
y	21.98945	-21.15515	0.83430
z	-6.22849	5.56782	-0.66067
μ [Debye]			6.46301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13546718	Eh
Final Single Point Energy	-1560.16937034
CPCM Dielectric	-0.03386487	Eh
Nuclear Repulsion	3298.06951181	Eh
Dispersion correction	-0.033903154	Eh

Report data

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