fluopyram_CONF53_octanol

Title:	fluopyram_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422509
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF53_octanol
Cl	-2.635455	-3.480683	-0.274692
F	2.211662	1.761415	-2.417905
F	2.200715	-0.313733	-1.871003
F	0.778653	1.041903	-0.991542
F	-5.048350	1.549882	-0.010405
F	-3.323223	2.748216	-0.475412
F	-4.088039	1.348224	-1.921058
O	3.563127	-2.110497	0.337741
N	1.560355	-1.293855	0.986397
N	-1.189412	-0.189466	1.363132
C	-0.465329	-2.450724	1.726729
C	0.877425	-2.570619	1.010822
C	-1.388163	-1.470423	1.067961
C	3.366006	0.238686	0.658456
C	2.840204	-1.169526	0.625775
C	3.018306	1.217775	-0.274390
C	-2.390208	-1.831197	0.165249
C	-2.973063	0.462673	-0.058140
C	-3.199638	-0.862844	-0.395665
C	4.276327	0.548444	1.661892
C	3.557977	2.495264	-0.171317
C	-1.941941	0.752884	0.820455
C	2.056096	0.925275	-1.388055
C	4.806584	1.824365	1.765150
C	4.443320	2.799435	0.849748
C	-3.854867	1.532794	-0.617473
H	-0.909104	-3.443385	1.775580
H	-0.297650	-2.124530	2.754631
H	1.485479	-3.306864	1.538357
H	0.733310	-2.943538	-0.006840
H	1.041705	-0.475810	1.274772
H	-3.986282	-1.145819	-1.083322
H	4.561617	-0.212167	2.377375
H	3.298017	3.263806	-0.886247
H	-1.710440	1.770116	1.109925
H	5.503978	2.055051	2.559372
H	4.853130	3.797671	0.922510

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.724673
F2	C23	1.335635
F3	C23	1.337645
F4	C23	1.342641
F5	C26	1.339114
F6	C26	1.334195
F7	C26	1.337075
O8	C15	1.221068
N9	C12	1.448142
N9	H31	1.010621
N9	C15	1.335485
N10	C22	1.322430
N10	C13	1.329466
C11	C12	1.526396
C11	H28	1.091376
C11	C13	1.498862
C11	H27	1.088439
C12	H29	1.090908
C12	H30	1.093377
C13	C17	1.396116
C14	C15	1.503528
C14	C20	1.389791
C14	C16	1.396321
C16	C23	1.500551
C16	C21	1.390628
C17	C19	1.381126
C18	C22	1.385411
C18	C26	1.495189
C18	C19	1.386454
C19	H32	1.082477
C20	H33	1.082513
C20	C24	1.385572
C21	C25	1.385253
C21	H34	1.081370
C22	H35	1.082657
C24	C25	1.385887
C24	H36	1.081833
C25	H37	1.081533

Solvation input


CPCM Dielectric	-0.02653913Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.57207715	Eh
Nuclear Repulsion	2619.46998285	Eh
Electronic Energy	-4480.04206001	Eh
One Electron Energy	-7772.06970153	Eh
Two Electron Energy	3292.02764153	Eh
Potential Energy	-3715.37924984	Eh
Kinetic Energy	1854.80717269	Eh
Virial Ratio	2.00310809
Dispersion correction	-0.019377319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.98325	-24.73672	-0.75347
y	-5.52779	6.44444	0.91665
z	19.21796	-17.56494	1.65303
μ [Debye]			5.17208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57207715	Eh
Final Single Point Energy	-1860.59145447
CPCM Dielectric	-0.02653913	Eh
Nuclear Repulsion	2619.46998285	Eh
Dispersion correction	-0.019377319	Eh

Report data

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