flumioxazin_CONF3_octanol

Title:	flumioxazin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363753
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_CONF3_octanol
F	0.534555	-2.267918	-1.858351
O	2.123317	-2.326263	0.745684
O	1.339164	1.866253	-0.829774
O	-3.986806	-1.433161	-0.924113
O	-5.539963	0.764583	1.319301
N	1.355689	-0.321028	-0.093870
N	-3.339261	0.613053	0.773229
C	3.606159	-0.445832	0.372583
C	3.373972	0.786757	-0.080594
C	4.929565	-0.962809	0.798511
C	4.401963	1.842860	-0.248022
C	5.906706	0.202802	0.964790
C	5.794328	1.213994	-0.175285
C	2.325191	-1.196338	0.386322
C	1.929907	0.912029	-0.396506
C	-0.003042	-0.627985	-0.269572
C	-0.978055	0.077996	0.423441
C	-2.322257	-0.164097	0.193088
C	-0.395922	-1.602847	-1.170589
C	-2.684472	-1.178204	-0.696182
C	-1.724674	-1.910677	-1.370384
C	-4.621037	0.158134	0.807297
C	-4.822948	-1.207065	0.193951
C	-3.017071	1.919989	1.328567
C	-2.390809	2.789685	0.339867
C	-1.840555	3.491932	-0.463554
H	4.836254	-1.530449	1.727456
H	5.295189	-1.672443	0.049076
H	4.258449	2.367766	-1.195446
H	4.275255	2.597183	0.535525
H	5.707923	0.706066	1.915292
H	6.925872	-0.181766	1.023577
H	6.013818	0.716573	-1.124352
H	6.543021	1.998234	-0.054333
H	-0.658385	0.829412	1.132127
H	-2.014661	-2.688948	-2.064701
H	-4.656682	-1.969587	0.965622
H	-5.850742	-1.290023	-0.152331
H	-3.939982	2.368750	1.691628
H	-2.364190	1.811665	2.198191
H	-1.362274	4.117261	-1.183909

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	1.334587
O2	C14	1.202757
O3	C15	1.203014
O4	C20	1.346488
O4	C23	1.414327
O5	C22	1.214230
N6	C16	1.404010
N6	C14	1.391649
N6	C15	1.393465
N7	C22	1.360537
N7	C24	1.456121
N7	C18	1.405284
C8	C14	1.484698
C8	C10	1.483268
C8	C9	1.333625
C9	C11	1.483291
C9	C15	1.483515
C10	C12	1.530066
C10	H27	1.092639
C10	H28	1.094949
C11	C13	1.529524
C11	H30	1.094990
C11	H29	1.092582
C12	H31	1.093729
C12	H32	1.090893
C12	C13	1.528041
C13	H34	1.090964
C13	H33	1.093769
C16	C19	1.384392
C16	C17	1.389002
C17	C18	1.385118
C17	H35	1.081227
C18	C20	1.396572
C19	C21	1.378499
C20	C21	1.382851
C21	H36	1.082531
C22	C23	1.510208
C23	H38	1.087729
C23	H37	1.097525
C24	H40	1.092810
C24	H39	1.088561
C24	C25	1.458116
C25	C26	1.200590
C26	H41	1.067099

Solvation input


CPCM Dielectric	-0.04052719Eh
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	-1243.40282939	Eh
Nuclear Repulsion	2298.91997075	Eh
Electronic Energy	-3542.32280014	Eh
One Electron Energy	-6264.84550199	Eh
Two Electron Energy	2722.52270184	Eh
Potential Energy	-2481.76037466	Eh
Kinetic Energy	1238.35754527	Eh
Virial Ratio	2.00407417
Dispersion correction	-0.020874205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05659	-18.91662	2.13997
y	9.74372	-9.47873	0.26499
z	7.00657	-6.38256	0.62401
μ [Debye]			5.70580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.40282939	Eh
Final Single Point Energy	-1243.42370359
CPCM Dielectric	-0.04052719	Eh
Nuclear Repulsion	2298.91997075	Eh
Dispersion correction	-0.020874205	Eh

Report data

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