fluopyram_CONF4_octanol

Title:	fluopyram_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422513
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_CONF4_octanol
Cl	-1.724834	-2.948963	-1.569259
F	1.393445	-0.573413	-1.296690
F	0.470762	1.154364	-0.403604
F	1.494114	1.329762	-2.281710
F	-4.025734	1.801194	-1.473906
F	-5.173397	1.171236	0.229598
F	-3.629057	2.648846	0.465154
O	3.257890	-2.166343	0.701494
N	1.601678	-1.017464	1.729347
N	-1.327029	-0.543491	1.529662
C	-0.160195	-2.614566	1.064945
C	0.823335	-2.166869	2.136784
C	-1.158926	-1.558422	0.693640
C	3.341055	0.202138	0.617873
C	2.719173	-1.112686	1.001091
C	2.823641	1.055631	-0.358560
C	-1.907239	-1.619782	-0.485192
C	-2.952090	0.430374	0.098604
C	-2.809060	-0.622551	-0.792988
C	4.532606	0.537992	1.250325
C	3.485110	2.240891	-0.663122
C	-2.189845	0.420496	1.254621
C	1.549385	0.738582	-1.085013
C	5.185305	1.721860	0.947962
C	4.658430	2.575868	-0.008020
C	-3.942179	1.516729	-0.170226
H	0.388079	-2.943431	0.180550
H	-0.695474	-3.499452	1.424056
H	0.304590	-1.909968	3.057495
H	1.495786	-2.992204	2.366648
H	1.235369	-0.107378	1.953845
H	-3.381135	-0.672700	-1.710262
H	4.947970	-0.129021	1.994875
H	3.096500	2.911775	-1.417002
H	-2.267494	1.212003	1.990227
H	6.106587	1.973378	1.456253
H	5.161896	3.501194	-0.253037

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	1.724875
F2	C23	1.338079
F3	C23	1.341872
F4	C23	1.335901
F5	C26	1.336968
F6	C26	1.339822
F7	C26	1.335456
O8	C15	1.220724
N9	C12	1.446705
N9	H31	1.006399
N9	C15	1.337243
N10	C22	1.322637
N10	C13	1.325623
C11	C12	1.522039
C11	H27	1.091289
C11	C13	1.500257
C11	H28	1.094764
C12	H30	1.089131
C12	H29	1.087568
C13	C17	1.397635
C14	C20	1.390175
C14	C15	1.504113
C14	C16	1.396277
C16	C23	1.500661
C16	C21	1.391093
C17	C19	1.379307
C18	C26	1.494227
C18	C22	1.384735
C18	C19	1.387099
C19	H32	1.082209
C20	H33	1.082492
C20	C24	1.385274
C21	H34	1.081406
C21	C25	1.384936
C22	H35	1.083342
C24	H36	1.081842
C24	C25	1.385940
C25	H37	1.081545

Solvation input


CPCM Dielectric	-0.02581069Eh
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	-1860.57315378	Eh
Nuclear Repulsion	2681.44614665	Eh
Electronic Energy	-4542.01930043	Eh
One Electron Energy	-7896.52527488	Eh
Two Electron Energy	3354.50597445	Eh
Potential Energy	-3715.39107322	Eh
Kinetic Energy	1854.81791944	Eh
Virial Ratio	2.00310286
Dispersion correction	-0.020936051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.52188	-26.41378	0.10810
y	-5.55546	6.76165	1.20619
z	17.01096	-15.79045	1.22050
μ [Debye]			4.37027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57315378	Eh
Final Single Point Energy	-1860.59408983
CPCM Dielectric	-0.02581069	Eh
Nuclear Repulsion	2681.44614665	Eh
Dispersion correction	-0.020936051	Eh

Report data

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