Chlorfluazuron_CONF15_water

Title:	Chlorfluazuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344174
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H9Cl3F5N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Chlorfluazuron_CONF15_water
Cl	-1.979508	-0.359831	2.781577
Cl	-1.438998	2.707684	-1.556980
Cl	-5.567114	2.310874	1.243494
F	-7.051650	-1.705945	-2.552869
F	-6.139697	-3.309904	-1.450271
F	-7.729625	-2.155800	-0.567305
F	6.178363	-2.631685	-0.427179
F	7.409652	1.875796	-0.369690
O	-2.873094	1.463063	0.669588
O	2.977434	-1.028367	2.208376
O	4.791405	0.804720	-1.020907
N	2.563285	0.383034	0.460316
N	4.688387	-0.479778	0.857689
N	-3.371589	-0.466229	-0.479028
C	1.190580	0.593448	0.573021
C	-1.549075	1.141171	0.611689
C	0.384049	0.035086	1.563114
C	0.621846	1.428554	-0.389759
C	-0.970731	0.317632	1.562540
C	-0.733384	1.686667	-0.366961
C	-3.773454	0.593588	0.171591
C	-5.637992	-1.118162	-0.774265
C	-5.119856	0.893023	0.386410
C	6.741396	-0.363853	-0.387146
C	-6.065327	0.020542	-0.096475
C	3.342511	-0.400315	1.233564
C	-4.281145	-1.314244	-0.947376
C	5.318841	0.046476	-0.228194
C	-6.637698	-2.075829	-1.334122
C	7.124673	-1.692424	-0.514328
C	7.743882	0.591402	-0.504225
C	8.428687	-2.072551	-0.749481
C	9.062621	0.259856	-0.726364
C	9.393049	-1.081775	-0.852183
H	0.784267	-0.610752	2.325856
H	1.238810	1.868805	-1.162873
H	3.025659	0.848793	-0.316019
H	-7.115486	0.227312	0.061585
H	-3.892770	-2.175217	-1.475985
H	5.235362	-1.059672	1.482926
H	8.682251	-3.118396	-0.854725
H	9.814779	1.033237	-0.800288
H	10.421782	-1.359630	-1.034009

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.721232
Cl2	C20	1.719451
Cl3	C23	1.716081
F4	C29	1.339222
F5	C29	1.335828
F6	C29	1.336678
F7	C30	1.336154
F8	C31	1.333971
O9	C16	1.363816
O9	C21	1.347084
O10	C26	1.215726
O11	C28	1.217176
N12	H37	1.016571
N12	C15	1.393304
N12	C26	1.348607
N13	H40	1.013104
N13	C26	1.399635
N13	C28	1.361454
N14	C27	1.328823
N14	C21	1.306910
C15	C17	1.393752
C15	C18	1.395638
C16	C19	1.384491
C16	C20	1.385884
C17	H35	1.076595
C17	C19	1.383930
C18	C20	1.379779
C18	H36	1.082668
C21	C23	1.395925
C22	C25	1.392358
C22	C27	1.381828
C22	C29	1.493311
C23	C25	1.374160
C24	C31	1.389675
C24	C28	1.489060
C24	C30	1.388588
C25	H38	1.081929
C27	H39	1.082376
C30	C32	1.378494
C31	C33	1.377803
C32	H41	1.081278
C32	C34	1.386427
C33	H42	1.081353
C33	C34	1.387439
C34	H43	1.080998

Solvation input


CPCM Dielectric	-0.04063969Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3037.57913167	Eh
Nuclear Repulsion	3873.53164256	Eh
Electronic Energy	-6911.11077423	Eh
One Electron Energy	-11890.88427581	Eh
Two Electron Energy	4979.77350158	Eh
Potential Energy	-6067.12223934	Eh
Kinetic Energy	3029.54310768	Eh
Virial Ratio	2.00265255
Dispersion correction	-0.022448606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.39969	-41.81459	3.58510
y	-2.97178	2.38583	-0.58595
z	0.02964	-0.60293	-0.57329
μ [Debye]			9.34779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.57913167	Eh
Final Single Point Energy	-3037.60158027
CPCM Dielectric	-0.04063969	Eh
Nuclear Repulsion	3873.53164256	Eh
Dispersion correction	-0.022448606	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License