fluopyram_CONF131_octanol

Title:	fluopyram_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422524
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_CONF131_octanol
Cl	-1.307816	-0.875352	-2.156064
F	4.171167	-1.027259	1.268806
F	5.123119	-1.284077	-0.646512
F	5.839276	0.205218	0.719828
F	-5.580532	1.686193	-0.431998
F	-5.839331	1.155881	1.638485
F	-4.366650	2.617689	1.075942
O	2.190051	-1.987084	-0.763054
N	0.922196	-0.974291	0.809566
N	-2.684419	-1.425040	1.510743
C	-0.909840	-2.616946	0.424063
C	0.276337	-2.178502	1.283995
C	-1.972250	-1.563376	0.396597
C	2.427404	0.361158	-0.492766
C	1.845271	-0.983761	-0.160904
C	3.789632	0.640569	-0.350869
C	-2.208166	-0.720055	-0.689829
C	-3.902243	0.379460	0.561611
C	-3.178682	0.261259	-0.613224
C	1.589790	1.330621	-1.028998
C	4.289065	1.871164	-0.755931
C	-3.615649	-0.493198	1.601334
C	4.728342	-0.368359	0.244381
C	2.094517	2.554210	-1.443975
C	3.445443	2.822859	-1.309840
C	-4.927465	1.456772	0.711248
H	-0.568418	-2.880567	-0.574899
H	-1.329738	-3.520265	0.870448
H	-0.058349	-1.988598	2.302777
H	1.001998	-2.990970	1.330028
H	0.742629	-0.111979	1.298721
H	-3.357770	0.913307	-1.458089
H	0.533996	1.125125	-1.144450
H	5.338515	2.106107	-0.644405
H	-4.151948	-0.447266	2.541543
H	1.429058	3.293154	-1.869792
H	3.848994	3.774640	-1.627507

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	1.727597
F2	C23	1.339418
F3	C23	1.337191
F4	C23	1.337615
F5	C26	1.336466
F6	C26	1.334842
F7	C26	1.339867
O8	C15	1.219883
N9	H31	1.007521
N9	C15	1.339391
N9	C12	1.446493
N10	C22	1.320502
N10	C13	1.329527
C11	H28	1.091586
C11	C12	1.529291
C11	H27	1.088113
C11	C13	1.496489
C12	H29	1.089034
C12	H30	1.090324
C13	C17	1.395410
C14	C20	1.388885
C14	C16	1.397809
C14	C15	1.502604
C16	C21	1.388479
C16	C23	1.501144
C17	C19	1.382298
C18	C22	1.387333
C18	C26	1.494681
C18	C19	1.384828
C19	H32	1.082144
C20	H33	1.081785
C20	C24	1.387128
C21	H34	1.081195
C21	C25	1.387169
C22	H35	1.083383
C24	C25	1.383895
C24	H36	1.081755
C25	H37	1.081505

Solvation input


CPCM Dielectric	-0.02990733Eh
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	-1860.57244892	Eh
Nuclear Repulsion	2566.29367216	Eh
Electronic Energy	-4426.86612108	Eh
One Electron Energy	-7665.68239068	Eh
Two Electron Energy	3238.81626960	Eh
Potential Energy	-3715.38525283	Eh
Kinetic Energy	1854.81280391	Eh
Virial Ratio	2.00310524
Dispersion correction	-0.019801956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59705	-6.82060	-1.22355
y	-2.65404	4.56165	1.90761
z	0.54807	-0.06007	0.48801
μ [Debye]			5.89247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57244892	Eh
Final Single Point Energy	-1860.59225088
CPCM Dielectric	-0.02990733	Eh
Nuclear Repulsion	2566.29367216	Eh
Dispersion correction	-0.019801956	Eh

Report data

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