fluopyram_CONF104_octanol

Title:	fluopyram_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422533
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_CONF104_octanol
Cl	-3.251393	-2.616307	2.045856
F	5.585024	-0.929361	0.223496
F	4.364381	-0.982297	-1.552000
F	5.982273	0.416808	-1.397186
F	-5.967484	1.093985	-0.952610
F	-5.210050	2.207640	0.718973
F	-4.456282	2.594886	-1.259593
O	2.757606	-1.820053	0.761268
N	1.125200	-0.993748	-0.575974
N	-1.688075	-0.348345	-0.771900
C	-0.777821	-2.348083	0.265668
C	0.364123	-2.211152	-0.729795
C	-1.856046	-1.316584	0.116390
C	2.766763	0.508965	0.274666
C	2.227974	-0.889654	0.173394
C	4.070028	0.849926	-0.096738
C	-3.025601	-1.362942	0.883430
C	-3.799274	0.590098	-0.221994
C	-4.007781	-0.411859	0.716736
C	1.940185	1.484480	0.819396
C	4.521260	2.150876	0.084668
C	-2.619615	0.579065	-0.943166
C	4.997080	-0.164218	-0.702324
C	2.398727	2.779122	1.010721
C	3.690812	3.111721	0.642266
C	-4.854397	1.627008	-0.433156
H	-1.216312	-3.343439	0.150245
H	-0.386013	-2.318685	1.287063
H	1.033175	-3.061761	-0.611519
H	-0.015666	-2.245648	-1.750477
H	0.746694	-0.167285	-1.011053
H	-4.912854	-0.456130	1.308472
H	0.930443	1.228453	1.115095
H	5.522383	2.435012	-0.208332
H	-2.402371	1.334396	-1.687410
H	1.744387	3.522928	1.445165
H	4.057981	4.119434	0.781201

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	1.724280
F2	C23	1.337260
F3	C23	1.338473
F4	C23	1.338294
F5	C26	1.338995
F6	C26	1.338291
F7	C26	1.333522
O8	C15	1.221371
N9	H31	1.007771
N9	C15	1.337348
N9	C12	1.443943
N10	C22	1.325590
N10	C13	1.324674
C11	H28	1.094361
C11	C13	1.499614
C11	H27	1.093769
C11	C12	1.521096
C12	H30	1.089597
C12	H29	1.088648
C13	C17	1.399414
C14	C16	1.397389
C14	C15	1.502227
C14	C20	1.389817
C16	C21	1.388881
C16	C23	1.501548
C17	C19	1.377325
C18	C19	1.388743
C18	C26	1.494341
C18	C22	1.382681
C19	H32	1.082252
C20	C24	1.386710
C20	H33	1.082851
C21	H34	1.081124
C21	C25	1.387005
C22	H35	1.082414
C24	H36	1.081735
C24	C25	1.384148
C25	H37	1.081481

Solvation input


CPCM Dielectric	-0.02844064Eh
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	-1860.57465285	Eh
Nuclear Repulsion	2499.19588033	Eh
Electronic Energy	-4359.77053318	Eh
One Electron Energy	-7531.48597566	Eh
Two Electron Energy	3171.71544248	Eh
Potential Energy	-3715.39402250	Eh
Kinetic Energy	1854.81936965	Eh
Virial Ratio	2.00310288
Dispersion correction	-0.018009337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87513	-10.84019	-1.96506
y	0.34874	1.23003	1.57877
z	1.85788	-2.14594	-0.28807
μ [Debye]			6.44884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57465285	Eh
Final Single Point Energy	-1860.59266219
CPCM Dielectric	-0.02844064	Eh
Nuclear Repulsion	2499.19588033	Eh
Dispersion correction	-0.018009337	Eh

Report data

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