flupoxam_CONF293_octanol

Title:	flupoxam_CONF293_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371825
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_CONF293_octanol
Cl	0.814463	-4.759286	1.315759
F	2.715487	1.602281	-1.168652
F	3.430438	1.319889	0.868479
F	5.192855	2.624398	-0.654450
F	5.179552	1.070112	-2.145616
F	5.926754	0.658958	-0.165087
O	1.999924	-0.791606	-0.164346
O	-6.732234	-0.477906	-1.490775
N	-2.922632	-0.408532	-0.042646
N	-4.131184	-0.739054	-0.493664
N	-3.908829	1.479576	-0.440776
N	-6.507815	1.776560	-1.399594
C	-2.006027	-1.436101	0.289119
C	0.241397	-2.302444	0.324696
C	-0.661221	-1.303125	-0.017996
C	1.705757	-2.151207	0.031031
C	-2.795673	0.940942	-0.002567
C	-2.486538	-2.581798	0.904290
C	-0.258027	-3.456030	0.922525
C	3.334851	-0.583159	-0.519630
C	-1.626955	1.702409	0.444474
C	-1.605195	-3.602417	1.208446
C	3.591108	0.904891	-0.409596
C	-4.689680	0.419928	-0.721348
C	-0.949515	1.395856	1.623497
C	-1.209332	2.782075	-0.331021
C	5.002052	1.324938	-0.852571
C	0.147181	2.151877	2.006408
C	-0.111760	3.534177	0.057318
C	0.571261	3.217542	1.223202
C	-6.079037	0.522360	-1.240976
H	-0.306693	-0.422644	-0.534138
H	2.299993	-2.549757	0.862394
H	1.968632	-2.741852	-0.857920
H	-3.535555	-2.687280	1.143068
H	4.022105	-1.113999	0.150279
H	3.541476	-0.925898	-1.541143
H	-1.970257	-4.505257	1.678387
H	-1.280453	0.577763	2.250612
H	-1.735594	3.025952	-1.244877
H	0.668116	1.910940	2.923632
H	0.211407	4.365982	-0.554757
H	1.428484	3.804847	1.525435
H	-5.923462	2.564875	-1.173644
H	-7.437263	1.955033	-1.745318

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	1.733016
F2	C23	1.352491
F3	C23	1.353334
F4	C27	1.328252
F5	C27	1.329815
F6	C27	1.330878
O7	C16	1.404714
O7	C20	1.397035
O8	C31	1.220491
N9	N10	1.331638
N9	C13	1.416379
N9	C17	1.356025
N10	C24	1.306521
N11	C17	1.311972
N11	C24	1.345847
N12	C31	1.334926
N12	H44	1.006957
N12	H45	1.007597
C13	C15	1.385823
C13	C18	1.386343
C14	C19	1.391971
C14	C16	1.501154
C14	C15	1.389531
C15	H32	1.080435
C16	H33	1.096870
C16	H34	1.099181
C17	C21	1.464780
C18	H35	1.081008
C18	C22	1.382367
C19	C22	1.384934
C20	H37	1.097111
C20	C23	1.513958
C20	H36	1.096762
C21	C26	1.393370
C21	C25	1.393914
C22	H38	1.081312
C23	C27	1.537345
C24	C31	1.486882
C25	H39	1.082622
C25	C28	1.385976
C26	H40	1.082386
C26	C29	1.386048
C28	H41	1.082000
C28	C30	1.388847
C29	H42	1.082115
C29	C30	1.387826
C30	H43	1.082175

Solvation input


CPCM Dielectric	-0.04387362Eh
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	-2061.57657371	Eh
Nuclear Repulsion	3314.62630475	Eh
Electronic Energy	-5376.20287846	Eh
One Electron Energy	-9427.05580435	Eh
Two Electron Energy	4050.85292589	Eh
Potential Energy	-4116.45604210	Eh
Kinetic Energy	2054.87946840	Eh
Virial Ratio	2.00325912
Dispersion correction	-0.023881436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.73244	32.23421	2.50177
y	2.70027	-2.08464	0.61563
z	4.12798	-3.49716	0.63082
μ [Debye]			6.74213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57657371	Eh
Final Single Point Energy	-2061.60045514
CPCM Dielectric	-0.04387362	Eh
Nuclear Repulsion	3314.62630475	Eh
Dispersion correction	-0.023881436	Eh

Report data

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