flumioxazin_CONF4_octanol

Title:	flumioxazin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363752
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_CONF4_octanol
F	0.624052	-2.879420	0.332394
O	1.986358	-0.742411	2.080357
O	1.523001	0.364850	-2.302568
O	-3.930605	-1.761482	0.155184
O	-5.567688	1.233674	-0.635949
N	1.379518	-0.282919	-0.094686
N	-3.351645	0.883315	-0.274565
C	3.586554	0.071220	0.452701
C	3.449315	0.401417	-0.832257
C	4.849299	0.158883	1.225884
C	4.539019	0.896830	-1.707953
C	5.862822	1.004698	0.452712
C	5.889654	0.648970	-1.033034
C	2.270361	-0.377278	0.970363
C	2.035605	0.185042	-1.229276
C	0.024380	-0.645847	-0.040206
C	-0.972258	0.306627	-0.209629
C	-2.309582	-0.053522	-0.161084
C	-0.334773	-1.963087	0.182115
C	-2.638213	-1.392593	0.071560
C	-1.655867	-2.351510	0.240385
C	-4.628521	0.474200	-0.512003
C	-4.799704	-1.016601	-0.675350
C	-3.067151	2.302962	-0.138342
C	-2.605632	2.646041	1.201758
C	-2.225592	2.933087	2.303491
H	4.661681	0.580063	2.216631
H	5.236882	-0.850967	1.397178
H	4.494809	0.408512	-2.684580
H	4.389639	1.964813	-1.898551
H	5.609015	2.062541	0.567814
H	6.855002	0.872815	0.886751
H	6.160868	-0.404577	-1.148085
H	6.662586	1.227053	-1.541652
H	-0.668184	1.331672	-0.368885
H	-1.923822	-3.385816	0.414849
H	-5.816786	-1.288178	-0.401635
H	-4.646924	-1.274708	-1.731357
H	-2.332137	2.613042	-0.884657
H	-3.978192	2.853408	-0.366405
H	-1.889594	3.184101	3.284982

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	1.334764
O2	C14	1.202525
O3	C15	1.202934
O4	C20	1.346607
O4	C23	1.414202
O5	C22	1.214166
N6	C16	1.403953
N6	C15	1.391665
N6	C14	1.391702
N7	C22	1.361677
N7	C24	1.454267
N7	C18	1.405858
C8	C9	1.333785
C8	C10	1.483247
C8	C14	1.483741
C9	C11	1.483149
C9	C15	1.484257
C10	H28	1.095153
C10	C12	1.529845
C10	H27	1.092782
C11	C13	1.530087
C11	H30	1.095093
C11	H29	1.092799
C12	C13	1.527974
C12	H32	1.090965
C12	H31	1.093937
C13	H34	1.091007
C13	H33	1.093963
C16	C17	1.388956
C16	C19	1.383307
C17	C18	1.385821
C17	H35	1.080991
C18	C20	1.398296
C19	C21	1.378244
C20	C21	1.383122
C21	H36	1.082602
C22	C23	1.509461
C23	H38	1.097776
C23	H37	1.087718
C24	C25	1.458277
C24	H39	1.092420
C24	H40	1.088577
C25	C26	1.200267
C26	H41	1.067346

Solvation input


CPCM Dielectric	-0.03991093Eh
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	-1243.40307394	Eh
Nuclear Repulsion	2287.55195644	Eh
Electronic Energy	-3530.95503038	Eh
One Electron Energy	-6241.89899676	Eh
Two Electron Energy	2710.94396639	Eh
Potential Energy	-2481.75604131	Eh
Kinetic Energy	1238.35296737	Eh
Virial Ratio	2.00407808
Dispersion correction	-0.020293083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77411	-18.68237	2.09175
y	11.94007	-11.40833	0.53175
z	-2.22838	1.67933	-0.54904
μ [Debye]			5.66063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.40307394	Eh
Final Single Point Energy	-1243.42336702
CPCM Dielectric	-0.03991093	Eh
Nuclear Repulsion	2287.55195644	Eh
Dispersion correction	-0.020293083	Eh

Report data

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