fluopyram_CONF122_octanol

Title:	fluopyram_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422529
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_CONF122_octanol
Cl	-0.992204	-0.833590	-2.075159
F	4.317657	-1.226237	1.069737
F	4.888153	-1.223936	-1.010446
F	5.869844	0.079570	0.377077
F	-4.219299	2.688351	0.796317
F	-5.424853	1.728279	-0.699308
F	-5.759697	1.307298	1.385292
O	2.067303	-1.937764	-0.624026
N	0.847289	-1.094105	1.077690
N	-2.790882	-1.483547	1.387521
C	-0.949880	-2.700943	0.444173
C	0.175721	-2.330131	1.413314
C	-1.964749	-1.604938	0.353933
C	2.291074	0.380076	-0.140421
C	1.739942	-0.998978	0.081951
C	3.663995	0.636891	-0.218596
C	-2.044226	-0.705345	-0.711743
C	-3.821984	0.414145	0.399586
C	-2.976301	0.314335	-0.693504
C	1.396297	1.422239	-0.352874
C	4.110340	1.915773	-0.524100
C	-3.689786	-0.515304	1.419753
C	4.679184	-0.437912	0.049901
C	1.846707	2.696370	-0.664572
C	3.205222	2.941002	-0.756762
C	-4.812062	1.531116	0.473045
H	-0.537304	-2.953190	-0.530318
H	-1.438063	-3.597312	0.830541
H	-0.230507	-2.211145	2.416330
H	0.895773	-3.148593	1.452003
H	0.678965	-0.290017	1.660204
H	-3.032603	1.010915	-1.519915
H	0.331588	1.239437	-0.292132
H	5.167746	2.133365	-0.580245
H	-4.325525	-0.487552	2.296101
H	1.133478	3.491098	-0.837263
H	3.569095	3.929919	-1.000227

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	1.726876
F2	C23	1.338740
F3	C23	1.336352
F4	C23	1.338844
F5	C26	1.339801
F6	C26	1.337459
F7	C26	1.334279
O8	C15	1.219380
N9	H31	1.007081
N9	C15	1.340662
N9	C12	1.446170
N10	C22	1.321576
N10	C13	1.328735
C11	H28	1.091366
C11	C12	1.530919
C11	H27	1.087879
C11	C13	1.496439
C12	H29	1.088678
C12	H30	1.090803
C13	C17	1.396871
C14	C16	1.398920
C14	C20	1.389916
C14	C15	1.501661
C16	C21	1.388559
C16	C23	1.502631
C17	C19	1.381609
C18	C22	1.386395
C18	C26	1.494415
C18	C19	1.385636
C19	H32	1.082289
C20	H33	1.081994
C20	C24	1.386879
C21	H34	1.081021
C21	C25	1.387251
C22	H35	1.083014
C24	C25	1.383440
C24	H36	1.081716
C25	H37	1.081497

Solvation input


CPCM Dielectric	-0.03017512Eh
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	-1860.57191594	Eh
Nuclear Repulsion	2591.36266227	Eh
Electronic Energy	-4451.93457821	Eh
One Electron Energy	-7715.99767110	Eh
Two Electron Energy	3264.06309289	Eh
Potential Energy	-3715.38402651	Eh
Kinetic Energy	1854.81211057	Eh
Virial Ratio	2.00310533
Dispersion correction	-0.020288665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.72378	-4.96066	-1.23688
y	-2.87411	4.71241	1.83829
z	4.68151	-3.76326	0.91825
μ [Debye]			6.09628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57191594	Eh
Final Single Point Energy	-1860.5922046
CPCM Dielectric	-0.03017512	Eh
Nuclear Repulsion	2591.36266227	Eh
Dispersion correction	-0.020288665	Eh

Report data

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