fluxapyroxad_CONF26_octanol

Title:	fluxapyroxad_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422405
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF26_octanol
F	0.515577	2.364514	-0.774875
F	2.192754	3.160620	-1.929989
F	-1.389876	2.103512	2.266092
F	-3.734826	1.363483	-1.698035
F	-2.894747	3.041543	0.237037
O	0.454475	-0.825149	-1.404213
N	0.904980	-1.861478	0.556361
N	4.258924	0.728297	0.394075
N	3.704443	1.675817	-0.351966
C	-1.486655	-2.366679	0.399216
C	-0.156745	-2.788501	0.510215
C	2.319422	-0.085573	-0.181528
C	-1.855040	-0.935861	0.364429
C	2.534902	1.199524	-0.717456
C	1.149629	-0.944403	-0.409870
C	3.471496	-0.344049	0.532478
C	-2.486216	-3.336008	0.338787
C	0.142371	-4.143144	0.596048
C	-2.643689	-0.452963	-0.674949
C	-1.430726	-0.070846	1.369442
C	-2.186359	-4.686362	0.423980
C	1.591108	2.009832	-1.537805
C	-0.867442	-5.091156	0.566358
C	5.587838	0.902593	0.936737
C	-1.783441	1.259535	1.310228
C	-2.985689	0.881181	-0.704240
C	-2.559545	1.753222	0.278954
H	1.540582	-1.930544	1.335964
H	3.788499	-1.209055	1.094192
H	-3.519329	-3.022975	0.253081
H	1.177234	-4.451961	0.675171
H	-2.972481	-1.102395	-1.475709
H	-0.836216	-0.422025	2.202077
H	1.222873	1.490259	-2.420321
H	-2.982889	-5.417711	0.390051
H	-0.620794	-6.142162	0.638217
H	6.270258	0.164551	0.519750
H	5.936503	1.896454	0.675289
H	5.570592	0.804836	2.020034

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.365514
F2	C22	1.356503
F3	C25	1.334491
F4	C26	1.334710
F5	C27	1.331874
O6	C15	1.219089
N7	H28	1.008237
N7	C15	1.354431
N7	C11	1.410234
N8	C24	1.445985
N8	N9	1.327336
N8	C16	1.337581
N9	C14	1.314635
C10	C13	1.477890
C10	C11	1.399613
C10	C17	1.393690
C11	C18	1.389926
C12	C16	1.379815
C12	C15	1.469063
C12	C14	1.408945
C13	C20	1.392244
C13	C19	1.391210
C14	C22	1.490073
C16	H29	1.079004
C17	H30	1.082893
C17	C21	1.385867
C18	H31	1.082853
C18	C23	1.385399
C19	C26	1.377593
C19	H32	1.082166
C20	C25	1.377617
C20	H33	1.081688
C21	C23	1.386965
C21	H35	1.081888
C22	H34	1.088296
C23	H36	1.081949
C24	H38	1.085211
C24	H39	1.087836
C24	H37	1.088247
C25	C27	1.381879
C26	C27	1.381566

Solvation input


CPCM Dielectric	-0.04110921Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1432.00672336	Eh
Nuclear Repulsion	2549.02384966	Eh
Electronic Energy	-3981.03057302	Eh
One Electron Energy	-7035.24477001	Eh
Two Electron Energy	3054.21419699	Eh
Potential Energy	-2858.70351558	Eh
Kinetic Energy	1426.69679222	Eh
Virial Ratio	2.00372184
Dispersion correction	-0.020488526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.62400	-16.05450	2.56951
y	-29.24377	25.48603	-3.75774
z	7.34412	-5.00854	2.33558
μ [Debye]			13.00494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00672336	Eh
Final Single Point Energy	-1432.02721189
CPCM Dielectric	-0.04110921	Eh
Nuclear Repulsion	2549.02384966	Eh
Dispersion correction	-0.020488526	Eh

Report data

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