flumioxazin_CONF2_octanol

Title:	flumioxazin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363754
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_CONF2_octanol
F	0.565697	-2.934533	0.838906
O	1.327265	1.329866	1.557079
O	2.182140	-1.919921	-1.505411
O	-3.951386	-1.831940	0.189581
O	-5.477287	1.316411	-0.283554
N	1.384097	-0.420449	0.054191
N	-3.313384	0.705973	-0.576603
C	3.370904	0.679801	0.433818
C	3.623139	-0.275079	-0.462124
C	4.371861	1.630687	0.975667
C	4.945039	-0.531489	-1.084566
C	5.778555	1.140216	0.629437
C	5.872826	0.655223	-0.816419
C	1.932802	0.627182	0.791367
C	2.363566	-1.008797	-0.741867
C	0.027758	-0.782327	0.074659
C	-0.947733	0.144496	-0.275407
C	-2.290490	-0.188332	-0.219892
C	-0.362517	-2.049072	0.470305
C	-2.650582	-1.481175	0.168537
C	-1.691921	-2.415034	0.512786
C	-4.587831	0.503492	-0.140172
C	-4.824434	-0.795453	0.590884
C	-2.985171	1.971489	-1.211073
C	-2.513500	2.962070	-0.248144
C	-2.102562	3.751169	0.558634
H	4.191340	2.623711	0.550884
H	4.248731	1.740053	2.055828
H	5.365748	-1.454352	-0.672070
H	4.833372	-0.705993	-2.157393
H	6.497877	1.941549	0.804009
H	6.050483	0.323456	1.304257
H	6.900636	0.375508	-1.051848
H	5.610003	1.475824	-1.490315
H	-0.625123	1.127289	-0.588574
H	-1.982205	-3.412105	0.818582
H	-4.734831	-0.604608	1.668082
H	-5.839221	-1.133211	0.389802
H	-2.229240	1.800549	-1.979041
H	-3.868587	2.340979	-1.729818
H	-1.761599	4.461203	1.279413

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	1.334724
O2	C14	1.202811
O3	C15	1.202523
O4	C20	1.347431
O4	C23	1.413351
O5	C22	1.213478
N6	C16	1.403934
N6	C14	1.393570
N6	C15	1.392559
N7	C22	1.362236
N7	C24	1.453206
N7	C18	1.404755
C8	C14	1.482817
C8	C10	1.483138
C8	C9	1.333466
C9	C15	1.484292
C9	C11	1.483442
C10	C12	1.529453
C10	H28	1.092643
C10	H27	1.095046
C11	H29	1.094909
C11	H30	1.092648
C11	C13	1.530025
C12	H31	1.090887
C12	C13	1.527941
C12	H32	1.093812
C13	H34	1.093891
C13	H33	1.090899
C16	C19	1.383291
C16	C17	1.390370
C17	C18	1.384505
C17	H35	1.080756
C18	C20	1.397135
C19	C21	1.379510
C20	C21	1.381894
C21	H36	1.082556
C22	C23	1.509199
C23	H37	1.097637
C23	H38	1.088259
C24	H39	1.091067
C24	H40	1.089056
C24	C25	1.459780
C25	C26	1.201015
C26	H41	1.067673

Solvation input


CPCM Dielectric	-0.04060742Eh
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	-1243.40333573	Eh
Nuclear Repulsion	2290.88452372	Eh
Electronic Energy	-3534.28785946	Eh
One Electron Energy	-6248.64202489	Eh
Two Electron Energy	2714.35416544	Eh
Potential Energy	-2481.76002466	Eh
Kinetic Energy	1238.35668893	Eh
Virial Ratio	2.00407528
Dispersion correction	-0.020465344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.63816	-18.58139	2.05677
y	13.07686	-12.49771	0.57915
z	-1.79877	1.72683	-0.07194
μ [Debye]			5.43428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.40333573	Eh
Final Single Point Energy	-1243.42380108
CPCM Dielectric	-0.04060742	Eh
Nuclear Repulsion	2290.88452372	Eh
Dispersion correction	-0.020465344	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License