flumioxazin_CONF1_octanol

Title:	flumioxazin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363755
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15FN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
flumioxazin_CONF1_octanol
F	0.597526	-2.981696	-0.588525
O	1.429100	1.107507	-1.873534
O	2.090937	-1.656325	1.674525
O	-3.945865	-1.783837	-0.450885
O	-5.499357	1.275506	0.330123
N	1.386172	-0.386990	-0.117175
N	-3.320015	0.843619	-0.113707
C	3.403052	0.633839	-0.554512
C	3.605781	-0.201366	0.464803
C	4.434740	1.508171	-1.162265
C	4.904225	-0.411894	1.149681
C	5.824388	1.037443	-0.730023
C	5.884505	0.697205	0.759608
C	1.985193	0.533881	-0.974466
C	2.321217	-0.870375	0.794060
C	0.030218	-0.746334	-0.169356
C	-0.956290	0.221023	-0.018035
C	-2.293432	-0.113683	-0.141450
C	-0.347389	-2.054921	-0.414140
C	-2.644415	-1.450160	-0.346564
C	-1.674726	-2.427746	-0.472946
C	-4.595030	0.478363	0.187122
C	-4.807084	-1.006612	0.360969
C	-3.016591	2.247486	-0.337272
C	-2.600111	2.946302	0.874624
C	-2.229972	3.520699	1.862356
H	4.342670	1.512006	-2.250878
H	4.258162	2.540805	-0.842656
H	4.765813	-0.444939	2.232997
H	5.297087	-1.394693	0.868531
H	6.103903	0.158023	-1.316631
H	6.557032	1.812311	-0.960199
H	5.664466	1.594457	1.344765
H	6.897873	0.393262	1.026135
H	-0.653084	1.237745	0.191216
H	-1.952935	-3.459625	-0.646002
H	-4.677924	-1.259930	1.420751
H	-5.827250	-1.253273	0.073774
H	-2.234467	2.318843	-1.095415
H	-3.897688	2.731828	-0.757473
H	-1.917333	4.026450	2.748846

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	C19	1.334986
O2	C14	1.202751
O3	C15	1.202483
O4	C20	1.347589
O4	C23	1.415939
O5	C22	1.213958
N6	C16	1.403732
N6	C14	1.393477
N6	C15	1.392235
N7	C22	1.359990
N7	C24	1.453578
N7	C18	1.403948
C8	C14	1.482119
C8	C10	1.482633
C8	C9	1.333293
C9	C15	1.485291
C9	C11	1.483016
C10	H28	1.095291
C10	H27	1.092506
C10	C12	1.529555
C11	H30	1.095116
C11	H29	1.092622
C11	C13	1.530754
C12	C13	1.529175
C12	H32	1.090949
C12	H31	1.093443
C13	H33	1.093566
C13	H34	1.091024
C16	C19	1.383801
C16	C17	1.389919
C17	C18	1.383910
C17	H35	1.081408
C18	C20	1.396937
C19	C21	1.379957
C20	C21	1.382730
C21	H36	1.082646
C22	C23	1.510080
C23	H37	1.097265
C23	H38	1.088146
C24	H39	1.091600
C24	H40	1.089719
C24	C25	1.459620
C25	C26	1.201062
C26	H41	1.067423

Solvation input


CPCM Dielectric	-0.03933866Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1243.40335232	Eh
Nuclear Repulsion	2284.56218161	Eh
Electronic Energy	-3527.96553393	Eh
One Electron Energy	-6235.84794905	Eh
Two Electron Energy	2707.88241512	Eh
Potential Energy	-2481.75148126	Eh
Kinetic Energy	1238.34812894	Eh
Virial Ratio	2.00408223
Dispersion correction	-0.020314835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.69944	-18.59090	2.10855
y	12.68818	-12.16709	0.52109
z	2.59571	-2.50222	0.09349
μ [Debye]			5.52585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.40335232	Eh
Final Single Point Energy	-1243.42366716
CPCM Dielectric	-0.03933866	Eh
Nuclear Repulsion	2284.56218161	Eh
Dispersion correction	-0.020314835	Eh

Report data

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