fluopyram_CONF28_octanol

Title:	fluopyram_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422516
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_CONF28_octanol
Cl	-1.842890	-3.172156	-1.211222
F	1.098833	-0.226246	-1.054158
F	1.962576	1.131226	-2.475766
F	2.997808	-0.675746	-1.963412
F	-4.288181	1.419805	-1.793554
F	-5.069431	1.495102	0.208163
F	-3.410607	2.743886	-0.340735
O	2.916148	-1.895928	0.810649
N	1.398130	-0.821590	2.102656
N	-1.391761	-0.331096	1.484603
C	-0.274675	-2.483835	1.327410
C	0.615969	-1.984929	2.456098
C	-1.248581	-1.466829	0.813325
C	3.017753	0.479761	0.936855
C	2.436271	-0.867185	1.260255
C	2.957227	1.035701	-0.343156
C	-1.999392	-1.689517	-0.343785
C	-2.991319	0.450285	-0.090315
C	-2.877931	-0.730829	-0.806171
C	3.667768	1.171614	1.950494
C	3.547862	2.268385	-0.588648
C	-2.229404	0.598881	1.058050
C	2.257031	0.315752	-1.458233
C	4.266086	2.397219	1.698517
C	4.203679	2.945597	0.428688
C	-3.939192	1.527306	-0.509668
H	0.343301	-2.847582	0.503975
H	-0.826445	-3.359908	1.683144
H	0.022990	-1.724527	3.330491
H	1.282979	-2.793331	2.755514
H	0.991250	0.077011	2.306189
H	-3.451038	-0.910989	-1.705650
H	3.717231	0.743769	2.943613
H	3.502261	2.719220	-1.570242
H	-2.286636	1.498467	1.659983
H	4.775716	2.921301	2.495921
H	4.658880	3.905125	0.224509

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	1.724865
F2	C23	1.341067
F3	C23	1.336815
F4	C23	1.336796
F5	C26	1.334808
F6	C26	1.339313
F7	C26	1.337164
O8	C15	1.220958
N9	H31	1.007204
N9	C15	1.337705
N9	C12	1.445702
N10	C22	1.322290
N10	C13	1.327028
C11	C13	1.499026
C11	H28	1.094761
C11	C12	1.521871
C11	H27	1.091903
C12	H29	1.088116
C12	H30	1.089984
C13	C17	1.397215
C14	C16	1.396840
C14	C15	1.502322
C14	C20	1.388756
C16	C21	1.388750
C16	C23	1.500666
C17	C19	1.380114
C18	C19	1.385762
C18	C26	1.494756
C18	C22	1.386123
C19	H32	1.081652
C20	C24	1.386933
C20	H33	1.082489
C21	C25	1.386970
C21	H34	1.081138
C22	H35	1.083907
C24	C25	1.384586
C24	H36	1.081775
C25	H37	1.081476

Solvation input


CPCM Dielectric	-0.02728564Eh
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	-1860.57356703	Eh
Nuclear Repulsion	2643.78826157	Eh
Electronic Energy	-4504.36182859	Eh
One Electron Energy	-7821.50624376	Eh
Two Electron Energy	3317.14441517	Eh
Potential Energy	-3715.39588997	Eh
Kinetic Energy	1854.82232294	Eh
Virial Ratio	2.00310070
Dispersion correction	-0.019729133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.64311	-21.04299	-0.39988
y	-1.02469	2.46231	1.43762
z	22.36239	-20.60692	1.75547
μ [Debye]			5.85626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57356703	Eh
Final Single Point Energy	-1860.59329616
CPCM Dielectric	-0.02728564	Eh
Nuclear Repulsion	2643.78826157	Eh
Dispersion correction	-0.019729133	Eh

Report data

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