Fluacrypyrim_CONF201_octanol

Title:	Fluacrypyrim_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344744
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_CONF201_octanol
F	-4.879900	-2.382471	-0.908460
F	-4.321966	-1.409811	-2.741738
F	-3.639160	-3.411524	-2.333943
O	0.672484	-2.278043	-0.162546
O	-1.946992	1.335483	0.504736
O	1.318825	2.541490	1.038885
O	4.387199	-0.747978	2.179600
O	1.899604	2.364257	3.187784
N	-0.635738	-0.430029	0.165320
N	-2.858009	-0.420936	-0.625750
C	2.433724	-0.612101	-0.392360
C	2.956909	0.574321	0.129623
C	1.758899	-1.623026	0.495666
C	2.570908	-0.876590	-1.754270
C	-3.199892	2.048987	0.373328
C	3.587665	1.475310	-0.728739
C	2.862605	0.901770	1.571218
C	3.195160	0.027977	-2.596555
C	3.705359	1.212213	-2.082097
C	-0.474018	-1.640392	-0.312532
C	-3.271291	2.724233	-0.981190
C	-3.262658	3.035105	1.518392
C	-1.832900	0.127540	-0.011542
C	-1.492819	-2.335393	-0.991703
C	-2.665912	-1.647032	-1.104029
C	1.998821	1.991936	2.037681
C	3.575300	0.244022	2.502784
C	-3.881156	-2.223986	-1.781389
C	0.480055	3.648980	1.350748
C	5.096616	-1.363285	3.251425
H	2.444392	-2.433911	0.743619
H	1.417387	-1.176633	1.429669
H	2.182978	-1.799150	-2.168292
H	-4.018524	1.333926	0.472832
H	3.994118	2.394319	-0.324311
H	3.287104	-0.194116	-3.651991
H	4.195869	1.925539	-2.731714
H	-2.453346	3.435060	-1.112302
H	-4.208847	3.275106	-1.065331
H	-3.240923	2.005255	-1.799816
H	-4.238166	3.521591	1.515990
H	-2.504018	3.813758	1.431998
H	-3.144587	2.538609	2.482393
H	-1.333084	-3.330399	-1.379492
H	3.501080	0.506985	3.555552
H	-0.277058	3.389107	2.090688
H	1.061449	4.496546	1.718102
H	-0.003261	3.930383	0.418417
H	5.745134	-0.646260	3.757495
H	5.708939	-2.147780	2.813969
H	4.411737	-1.808370	3.975329

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	1.335894
F2	C28	1.333966
F3	C28	1.331963
O4	C13	1.429191
O4	C20	1.320440
O5	C15	1.447796
O5	C23	1.318593
O6	C26	1.327403
O6	C29	1.423843
O7	C30	1.425021
O7	C27	1.322003
O8	C26	1.212932
N9	C23	1.332426
N9	C20	1.311287
N10	C23	1.314886
N10	C25	1.330024
C11	C13	1.505307
C11	C14	1.394121
C11	C12	1.397779
C12	C17	1.481321
C12	C16	1.395141
C13	H32	1.090073
C13	H31	1.090374
C14	C18	1.384693
C14	H33	1.083061
C15	C21	1.515181
C15	C22	1.512462
C15	H34	1.091500
C16	C19	1.383709
C16	H35	1.083210
C17	C26	1.467028
C17	C27	1.344761
C18	C19	1.388303
C18	H36	1.082462
C19	H37	1.082329
C20	C24	1.407926
C21	H39	1.090666
C21	H40	1.089954
C21	H38	1.091558
C22	H43	1.090755
C22	H41	1.090087
C22	H42	1.090550
C24	C25	1.364773
C24	H44	1.079784
C25	C28	1.506158
C27	H45	1.087648
C29	H46	1.090076
C29	H48	1.087209
C29	H47	1.091483
C30	H49	1.091241
C30	H50	1.087078
C30	H51	1.091420

Solvation input


CPCM Dielectric	-0.03638720Eh
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	-1560.13907508	Eh
Nuclear Repulsion	3109.11984597	Eh
Electronic Energy	-4669.25892105	Eh
One Electron Energy	-8323.10785355	Eh
Two Electron Energy	3653.84893250	Eh
Potential Energy	-3114.13837380	Eh
Kinetic Energy	1553.99929872	Eh
Virial Ratio	2.00395095
Dispersion correction	-0.027031432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.08956	-22.57814	1.51142
y	28.55352	-28.91662	-0.36309
z	16.82104	-16.34016	0.48088
μ [Debye]			4.13577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13907508	Eh
Final Single Point Energy	-1560.16610651
CPCM Dielectric	-0.0363872	Eh
Nuclear Repulsion	3109.11984597	Eh
Dispersion correction	-0.027031432	Eh

Report data

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