fluopyram_CONF65_octanol

Title:	fluopyram_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422505
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_CONF65_octanol
Cl	-3.483554	-2.980164	1.666573
F	3.752375	1.550691	-2.394637
F	3.374549	-0.474446	-1.797012
F	1.805155	0.998054	-1.686690
F	-3.720778	2.647009	-0.942983
F	-4.596038	1.163936	-2.227706
F	-5.409005	1.495454	-0.265488
O	3.503192	-2.129400	1.088249
N	1.530265	-1.200191	0.464758
N	-1.123642	-0.432696	-0.200880
C	-0.532312	-2.498104	0.924587
C	0.800524	-2.418263	0.194706
C	-1.550705	-1.490650	0.477513
C	3.387367	0.231381	0.964130
C	2.816286	-1.153527	0.823044
C	3.536114	1.141465	-0.086283
C	-2.912470	-1.631966	0.755443
C	-3.337896	0.395823	-0.405317
C	-3.818493	-0.692059	0.306839
C	3.842502	0.581760	2.230570
C	4.093597	2.392658	0.155670
C	-1.973729	0.484240	-0.630639
C	3.119180	0.801874	-1.488031
C	4.391825	1.830852	2.468080
C	4.511516	2.740298	1.429593
C	-4.268232	1.428455	-0.956300
H	-0.930131	-3.504216	0.777427
H	-0.375277	-2.395679	2.003257
H	1.412417	-3.262230	0.505321
H	0.640522	-2.518847	-0.881903
H	1.029158	-0.346892	0.267191
H	-4.872960	-0.815407	0.514559
H	3.752946	-0.126794	3.043802
H	4.219436	3.105584	-0.647315
H	-1.541791	1.316396	-1.173471
H	4.729146	2.089911	3.462774
H	4.941828	3.717212	1.603192

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	1.724509
F2	C23	1.335514
F3	C23	1.337787
F4	C23	1.343359
F5	C26	1.335948
F6	C26	1.339366
F7	C26	1.335318
O8	C15	1.222498
N9	H31	1.009089
N9	C15	1.335813
N9	C12	1.445389
N10	C22	1.322162
N10	C13	1.327353
C11	H28	1.094842
C11	H27	1.091869
C11	C13	1.500654
C11	C12	1.521694
C12	H30	1.093071
C12	H29	1.087738
C13	C17	1.397004
C14	C15	1.504662
C14	C20	1.390605
C14	C16	1.397765
C16	C21	1.390975
C16	C23	1.501351
C17	C19	1.380416
C18	C19	1.386228
C18	C22	1.385474
C18	C26	1.495138
C19	H32	1.081787
C20	H33	1.082319
C20	C24	1.385062
C21	C25	1.385059
C21	H34	1.081149
C22	H35	1.083384
C24	C25	1.385595
C24	H36	1.081810
C25	H37	1.081511

Solvation input


CPCM Dielectric	-0.02586714Eh
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	-1860.57320036	Eh
Nuclear Repulsion	2540.62270032	Eh
Electronic Energy	-4401.19590068	Eh
One Electron Energy	-7614.20725237	Eh
Two Electron Energy	3213.01135169	Eh
Potential Energy	-3715.38115679	Eh
Kinetic Energy	1854.80795642	Eh
Virial Ratio	2.00310827
Dispersion correction	-0.018230110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.32327	-22.56057	-1.23730
y	-5.45579	6.51013	1.05434
z	15.31012	-14.32066	0.98946
μ [Debye]			4.83715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57320036	Eh
Final Single Point Energy	-1860.59143047
CPCM Dielectric	-0.02586714	Eh
Nuclear Repulsion	2540.62270032	Eh
Dispersion correction	-0.018230110	Eh

Report data

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