fluopyram_CONF116_octanol

Title:	fluopyram_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422530
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_CONF116_octanol
Cl	-2.656223	-3.107477	1.229611
F	5.335474	0.375737	1.113375
F	3.446004	-0.359196	1.816784
F	4.351060	-1.216046	0.061850
F	-4.857934	1.623352	1.356711
F	-3.094748	2.814830	1.039098
F	-4.451316	2.456497	-0.586132
O	2.107449	-1.433537	-2.256136
N	1.267136	-1.391509	-0.159732
N	-1.462536	-0.316160	-1.298379
C	-0.688541	-2.590259	-1.109764
C	0.579212	-2.659895	-0.247549
C	-1.589033	-1.481453	-0.667621
C	2.393944	0.557143	-1.000853
C	1.927600	-0.858599	-1.195191
C	3.427878	0.942916	-0.146161
C	-2.490462	-1.608081	0.389391
C	-3.110147	0.663962	0.109139
C	-3.263152	-0.532595	0.786878
C	1.759844	1.518986	-1.779296
C	3.797125	2.281246	-0.066674
C	-2.190629	0.721773	-0.929692
C	4.141443	-0.062984	0.707468
C	2.126507	2.851996	-1.692409
C	3.146184	3.233004	-0.834634
C	-3.884413	1.886895	0.483358
H	-0.413937	-2.415296	-2.149025
H	-1.190707	-3.557371	-1.063347
H	0.335366	-2.966042	0.768549
H	1.247570	-3.417919	-0.655708
H	1.071586	-0.807942	0.637767
H	-3.961115	-0.640508	1.605838
H	0.964663	1.221390	-2.450792
H	4.598435	2.595717	0.587499
H	-2.035088	1.636278	-1.490999
H	1.618458	3.590071	-2.298606
H	3.442903	4.270644	-0.764348

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	1.726741
F2	C23	1.335270
F3	C23	1.342371
F4	C23	1.338026
F5	C26	1.334145
F6	C26	1.339209
F7	C26	1.337772
O8	C15	1.220042
N9	C15	1.338798
N9	H31	1.007370
N9	C12	1.445598
N10	C22	1.320361
N10	C13	1.331077
C11	C12	1.534751
C11	H27	1.089074
C11	C13	1.495268
C11	H28	1.090702
C12	H29	1.088872
C12	H30	1.089907
C13	C17	1.394949
C14	C20	1.390395
C14	C16	1.395829
C14	C15	1.503186
C16	C21	1.390607
C16	C23	1.499897
C17	C19	1.382648
C18	C19	1.383651
C18	C26	1.495023
C18	C22	1.388534
C19	H32	1.081431
C20	H33	1.082489
C20	C24	1.385246
C21	H34	1.081172
C21	C25	1.385399
C22	H35	1.084241
C24	C25	1.385888
C24	H36	1.081824
C25	H37	1.081517

Solvation input


CPCM Dielectric	-0.02834612Eh
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	-1860.57153471	Eh
Nuclear Repulsion	2593.01085743	Eh
Electronic Energy	-4453.58239214	Eh
One Electron Energy	-7718.89106340	Eh
Two Electron Energy	3265.30867126	Eh
Potential Energy	-3715.38406854	Eh
Kinetic Energy	1854.81253383	Eh
Virial Ratio	2.00310490
Dispersion correction	-0.020201714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.99176	-9.18301	-1.19124
y	-1.67613	2.54769	0.87156
z	-12.83020	14.03772	1.20752
μ [Debye]			4.84729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57153471	Eh
Final Single Point Energy	-1860.59173642
CPCM Dielectric	-0.02834612	Eh
Nuclear Repulsion	2593.01085743	Eh
Dispersion correction	-0.020201714	Eh

Report data

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