flumioxazin_CONF4_water

Title:	flumioxazin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363747
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_water
F	0.615418	-2.889947	0.357652
O	2.001537	-0.824092	2.063917
O	1.499639	0.439402	-2.272954
O	-3.939998	-1.759857	0.196690
O	-5.568250	1.222287	-0.659000
N	1.376742	-0.296015	-0.091062
N	-3.353725	0.873506	-0.283855
C	3.587795	0.044043	0.450927
C	3.437468	0.428467	-0.817453
C	4.857826	0.099352	1.214195
C	4.517157	0.964738	-1.680773
C	5.861275	0.981152	0.469010
C	5.874380	0.689599	-1.030664
C	2.277322	-0.423709	0.961648
C	2.022510	0.221061	-1.209897
C	0.020786	-0.657088	-0.034527
C	-0.975065	0.294666	-0.214621
C	-2.312222	-0.063691	-0.156954
C	-0.340715	-1.971366	0.202699
C	-2.642387	-1.397336	0.098031
C	-1.662240	-2.356308	0.273582
C	-4.628314	0.461893	-0.518679
C	-4.804213	-1.029835	-0.654325
C	-3.062427	2.295393	-0.176748
C	-2.567524	2.663485	1.144321
C	-2.161035	2.984253	2.227675
H	4.680138	0.474992	2.224359
H	5.248462	-0.916263	1.333568
H	4.464007	0.521189	-2.677576
H	4.363567	2.039703	-1.819237
H	5.605015	2.031714	0.631446
H	6.857285	0.832582	0.887394
H	6.144616	-0.357596	-1.192921
H	6.640968	1.290197	-1.521346
H	-0.672170	1.317198	-0.390594
H	-1.930384	-3.387791	0.462215
H	-5.822741	-1.293518	-0.380269
H	-4.645181	-1.307896	-1.703643
H	-2.343269	2.589436	-0.944184
H	-3.975332	2.845732	-0.394637
H	-1.799401	3.265198	3.191720

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	1.334913
O2	C14	1.204724
O3	C15	1.204640
O4	C20	1.350907
O4	C23	1.415636
O5	C22	1.217115
N6	C16	1.404346
N6	C15	1.391465
N6	C14	1.391240
N7	C22	1.359833
N7	C24	1.455366
N7	C18	1.406830
C8	C10	1.482773
C8	C14	1.482217
C8	C9	1.333855
C9	C15	1.482948
C9	C11	1.482780
C10	H28	1.094678
C10	C12	1.529635
C10	H27	1.092296
C11	C13	1.529836
C11	H30	1.094674
C11	H29	1.092326
C12	C13	1.527808
C12	H32	1.090483
C12	H31	1.093497
C13	H34	1.090479
C13	H33	1.093605
C16	C17	1.389240
C16	C19	1.383577
C17	C18	1.385545
C17	H35	1.080872
C18	C20	1.397367
C19	C21	1.378272
C20	C21	1.382438
C21	H36	1.082331
C22	C23	1.508175
C23	H38	1.097122
C23	H37	1.087214
C24	C25	1.457959
C24	H39	1.092066
C24	H40	1.088000
C25	C26	1.200742
C26	H41	1.067283

Solvation input


CPCM Dielectric	-0.04815325Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1243.39657838	Eh
Nuclear Repulsion	2288.32528330	Eh
Electronic Energy	-3531.72186168	Eh
One Electron Energy	-6243.43103480	Eh
Two Electron Energy	2711.70917312	Eh
Potential Energy	-2481.73670028	Eh
Kinetic Energy	1238.34012190	Eh
Virial Ratio	2.00408325
Dispersion correction	-0.020291127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78823	-18.52847	2.25975
y	12.02532	-11.47573	0.54959
z	-2.31123	1.71560	-0.59563
μ [Debye]			6.10206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.39657838	Eh
Final Single Point Energy	-1243.41686951
CPCM Dielectric	-0.04815325	Eh
Nuclear Repulsion	2288.3252833	Eh
Dispersion correction	-0.020291127	Eh

Report data

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