flumioxazin_CONF5_octanol

Title:	flumioxazin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363751
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_CONF5_octanol
F	0.616563	-2.647991	1.132230
O	1.666953	0.670110	2.038166
O	1.821582	-1.134681	-2.127914
O	-3.940309	-1.667009	0.598238
O	-5.587554	0.995661	-0.973879
N	1.363624	-0.289991	-0.033534
N	-3.370649	0.756284	-0.537396
C	3.483111	0.464062	0.446297
C	3.527104	-0.058916	-0.779780
C	4.634199	1.063105	1.163561
C	4.731524	-0.104630	-1.644527
C	5.933197	0.689179	0.447158
C	5.810682	0.816765	-1.070798
C	2.101618	0.329040	0.969891
C	2.177851	-0.577585	-1.123163
C	0.007950	-0.643007	0.088426
C	-0.990134	0.212646	-0.357933
C	-2.325696	-0.116268	-0.190010
C	-0.346091	-1.835153	0.693724
C	-2.649097	-1.335678	0.412379
C	-1.665090	-2.203432	0.849998
C	-4.647451	0.297810	-0.653487
C	-4.814604	-1.181838	-0.401970
C	-3.085153	2.161917	-0.779545
C	-2.502307	2.812996	0.387926
C	-1.999704	3.348510	1.337669
H	4.509896	2.150092	1.204314
H	4.650102	0.723893	2.202141
H	5.092636	-1.136086	-1.707891
H	4.476128	0.186288	-2.666400
H	6.744025	1.322683	0.809667
H	6.201701	-0.339422	0.703862
H	6.768768	0.590171	-1.540687
H	5.573663	1.852556	-1.329213
H	-0.689560	1.142131	-0.821093
H	-1.930087	-3.142365	1.319239
H	-5.829736	-1.371490	-0.059962
H	-4.662898	-1.720215	-1.346193
H	-2.419024	2.269337	-1.639142
H	-4.017476	2.652831	-1.052918
H	-1.554249	3.820862	2.185189

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	1.334052
O2	C14	1.202694
O3	C15	1.202833
O4	C20	1.345939
O4	C23	1.414284
O5	C22	1.213854
N6	C16	1.406182
N6	C14	1.390934
N6	C15	1.390312
N7	C22	1.361580
N7	C24	1.454630
N7	C18	1.404974
C8	C10	1.482675
C8	C9	1.333681
C8	C14	1.483545
C9	C15	1.485737
C9	C11	1.483410
C10	H28	1.092688
C10	H27	1.094830
C10	C12	1.529853
C11	H30	1.092742
C11	H29	1.094677
C11	C13	1.530593
C12	H31	1.090955
C12	C13	1.528227
C12	H32	1.093623
C13	H34	1.093535
C13	H33	1.090903
C16	C17	1.388362
C16	C19	1.383092
C17	C18	1.385680
C17	H35	1.081113
C18	C20	1.398006
C19	C21	1.378336
C20	C21	1.383032
C21	H36	1.082592
C22	C23	1.510152
C23	H38	1.097461
C23	H37	1.087856
C24	C25	1.458287
C24	H39	1.092783
C24	H40	1.088557
C25	C26	1.200582
C26	H41	1.067631

Solvation input


CPCM Dielectric	-0.04036416Eh
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	-1243.40242850	Eh
Nuclear Repulsion	2290.64637072	Eh
Electronic Energy	-3534.04879922	Eh
One Electron Energy	-6248.12535126	Eh
Two Electron Energy	2714.07655203	Eh
Potential Energy	-2481.76270959	Eh
Kinetic Energy	1238.36028109	Eh
Virial Ratio	2.00407163
Dispersion correction	-0.020456491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.87266	-18.86319	2.00947
y	11.00170	-10.60156	0.40014
z	-4.56125	3.96780	-0.59345
μ [Debye]			5.42200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.4024285	Eh
Final Single Point Energy	-1243.422885
CPCM Dielectric	-0.04036416	Eh
Nuclear Repulsion	2290.64637072	Eh
Dispersion correction	-0.020456491	Eh

Report data

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