fluopyram_CONF100_octanol

Title:	fluopyram_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/228373
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF100_octanol
Cl	-3.308166	-2.796887	-1.529694
F	6.100542	0.501097	0.689057
F	4.515333	-0.849696	1.199506
F	5.468047	-0.975923	-0.729734
F	-5.651384	1.741816	-0.349319
F	-5.502357	1.455540	1.776444
F	-4.224741	2.877225	0.795781
O	2.610338	-1.861027	-0.808736
N	1.173248	-0.924036	0.669910
N	-1.631474	-0.292988	1.011065
C	-0.762105	-2.378765	0.115300
C	0.444684	-2.124548	1.006078
C	-1.835314	-1.336073	0.216523
C	2.679009	0.498253	-0.511648
C	2.163097	-0.883867	-0.228334
C	4.022388	0.851229	-0.356797
C	-3.033314	-1.444767	-0.495104
C	-3.762051	0.602232	0.457904
C	-4.009414	-0.476661	-0.376997
C	1.784850	1.437636	-1.010799
C	4.445758	2.126572	-0.707330
C	-2.553722	0.647362	1.134585
C	5.022776	-0.121667	0.197415
C	2.213691	2.706825	-1.369756
C	3.545778	3.050227	-1.218329
C	-4.786221	1.671263	0.665198
H	-0.441208	-2.471538	-0.926617
H	-1.182575	-3.353242	0.379758
H	0.139578	-2.050842	2.049079
H	1.117256	-2.977903	0.933143
H	0.838267	-0.063191	1.071554
H	-4.935450	-0.570614	-0.928392
H	0.743317	1.171636	-1.141561
H	5.478959	2.419816	-0.582781
H	-2.308572	1.467988	1.798558
H	1.505210	3.422249	-1.765267
H	3.891033	4.038446	-1.490096

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	1.724572
F2	C23	1.338330
F3	C23	1.338548
F4	C23	1.337021
F5	C26	1.335189
F6	C26	1.339498
F7	C26	1.336659
O8	C15	1.221365
N9	C12	1.443968
N9	C15	1.337257
N9	H31	1.007266
N10	C13	1.326979
N10	C22	1.322897
C11	C12	1.521332
C11	C13	1.499743
C11	H27	1.094154
C11	H28	1.093773
C12	H29	1.089208
C12	H30	1.088985
C13	C17	1.397652
C14	C15	1.502228
C14	C16	1.397583
C14	C20	1.389645
C16	C23	1.501484
C16	C21	1.388746
C17	C19	1.379837
C18	C26	1.494899
C18	C19	1.386455
C18	C22	1.385638
C19	H32	1.081853
C20	C24	1.386937
C20	H33	1.082888
C21	C25	1.387163
C21	H34	1.081207
C22	H35	1.083691
C24	C25	1.383948
C24	H36	1.081760
C25	H37	1.081497

Solvation input


CPCM Dielectric	-0.02829046Eh
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	-1860.57446524	Eh
Nuclear Repulsion	2504.70720586	Eh
Electronic Energy	-4365.28167110	Eh
One Electron Energy	-7542.54400918	Eh
Two Electron Energy	3177.26233808	Eh
Potential Energy	-3715.38923939	Eh
Kinetic Energy	1854.81477415	Eh
Virial Ratio	2.00310526
Dispersion correction	-0.018122970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.33971	-10.25115	-1.91144
y	0.25934	1.33244	1.59178
z	-1.56312	1.94088	0.37776
μ [Debye]			6.39508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57446524	Eh
CPCM Dielectric	-0.02829046	Eh
Nuclear Repulsion	2504.70720586	Eh
Dispersion correction	-0.018122970	Eh

Report data

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