flupoxam_CONF16_octanol

Title:	flupoxam_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371887
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF16_octanol
Cl	1.067430	-4.756899	1.183860
F	1.944553	1.774657	-1.124817
F	3.450826	2.040317	0.432770
F	4.567645	2.328034	-1.888747
F	3.672724	0.556868	-2.715536
F	5.149549	0.391029	-1.152874
O	2.213099	-1.004584	-0.870553
O	-6.281265	-0.102463	-1.786187
N	-2.659473	-0.341585	0.062687
N	-3.807731	-0.576058	-0.566938
N	-3.566151	1.609524	-0.171926
N	-5.999506	2.118039	-1.427987
C	-1.762759	-1.405459	0.326163
C	0.444942	-2.342988	0.129032
C	-0.462139	-1.327494	-0.142824
C	1.859045	-2.278289	-0.394523
C	-2.519679	0.981120	0.310811
C	-2.205519	-2.503762	1.043125
C	-0.013031	-3.443848	0.848639
C	2.617149	-0.113624	0.132495
C	-1.402167	1.608477	1.017358
C	-1.320500	-3.535483	1.299370
C	3.010122	1.193587	-0.525887
C	-4.319420	0.621713	-0.691273
C	-0.938562	2.845223	0.572401
C	-0.820227	1.018319	2.139108
C	4.119951	1.109425	-1.595063
C	0.106240	3.475075	1.229659
C	0.221969	1.655141	2.794449
C	0.691944	2.879487	2.338108
C	-5.631199	0.837177	-1.356865
H	-0.153174	-0.470959	-0.727576
H	2.564434	-2.613056	0.374667
H	1.963080	-2.964788	-1.238805
H	-3.224128	-2.554888	1.403833
H	1.819213	0.109175	0.853349
H	3.468048	-0.505064	0.702598
H	-1.648853	-4.402707	1.855978
H	-1.389456	3.308498	-0.295723
H	-1.188162	0.075182	2.521724
H	0.465531	4.431035	0.871922
H	0.664366	1.194252	3.667952
H	1.507350	3.372249	2.851597
H	-5.418591	2.853532	-1.059772
H	-6.872918	2.372492	-1.861834

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	C19	1.733168
F2	C23	1.353439
F3	C23	1.352847
F4	C27	1.331048
F5	C27	1.326948
F6	C27	1.331051
O7	C16	1.405092
O7	C20	1.401132
O8	C31	1.220584
N9	C13	1.416102
N9	N10	1.330377
N9	C17	1.353018
N10	C24	1.308411
N11	C24	1.346442
N11	C17	1.312642
N12	C31	1.334659
N12	H45	1.007878
N12	H44	1.006973
C13	C18	1.384319
C13	C15	1.384789
C14	C19	1.392647
C14	C16	1.509299
C14	C15	1.388499
C15	H32	1.082149
C16	H34	1.093122
C16	H33	1.096036
C17	C21	1.463427
C18	H35	1.081799
C18	C22	1.383246
C19	C22	1.386012
C20	H37	1.096482
C20	H36	1.098167
C20	C23	1.515485
C21	C25	1.393721
C21	C26	1.394727
C22	H38	1.081529
C23	C27	1.543354
C24	C31	1.486675
C25	H39	1.082390
C25	C28	1.385754
C26	H40	1.082256
C26	C29	1.386069
C28	C30	1.387960
C28	H41	1.082093
C29	C30	1.388577
C29	H42	1.082193
C30	H43	1.082300

Solvation input


CPCM Dielectric	-0.04405345Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2061.57749492	Eh
Nuclear Repulsion	3387.54286337	Eh
Electronic Energy	-5449.12035829	Eh
One Electron Energy	-9572.09148474	Eh
Two Electron Energy	4122.97112645	Eh
Potential Energy	-4116.44415040	Eh
Kinetic Energy	2054.86665548	Eh
Virial Ratio	2.00326583
Dispersion correction	-0.026069350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.93171	27.85730	1.92559
y	3.64538	-2.87657	0.76881
z	14.09184	-11.75161	2.34023
μ [Debye]			7.94721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57749492	Eh
Final Single Point Energy	-2061.60356427
CPCM Dielectric	-0.04405345	Eh
Nuclear Repulsion	3387.54286337	Eh
Dispersion correction	-0.026069350	Eh

Report data

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