Chlorfluazuron_CONF14_water

Title:	Chlorfluazuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344175
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_CONF14_water
Cl	-1.630585	0.480883	2.783101
Cl	-1.806670	2.324179	-2.225563
Cl	-5.615369	2.441753	0.885670
F	-7.120241	-2.398892	-1.597010
F	-5.888580	-3.707212	-0.417289
F	-7.446074	-2.555456	0.519087
F	7.430050	1.509075	-0.187381
F	5.970246	-2.869026	0.489238
O	-2.893621	1.623306	0.391406
O	3.132613	1.249361	-2.162645
O	4.619767	-0.413892	1.308848
N	2.559110	0.684811	-0.022662
N	4.712536	0.349093	-0.835256
N	-3.311279	-0.556064	-0.206122
C	1.192901	0.955169	0.003648
C	-1.557120	1.374835	0.259472
C	0.537503	0.646768	1.197754
C	0.470155	1.491841	-1.059442
C	-0.819719	0.857547	1.314231
C	-0.894339	1.682254	-0.914850
C	-3.755224	0.609457	0.181805
C	-5.535128	-1.393392	-0.188281
C	-5.109738	0.876433	0.396054
C	6.656961	-0.667503	0.149233
C	-6.010582	-0.144811	0.209632
C	3.405776	0.801244	-1.066716
C	-4.177933	-1.546609	-0.391887
C	5.239500	-0.226779	0.278865
C	-6.493453	-2.517053	-0.419180
C	7.710995	0.209742	-0.054724
C	6.974763	-2.009821	0.305007
C	9.024208	-0.208155	-0.104037
C	8.269083	-2.478095	0.250386
C	9.290583	-1.560760	0.047771
H	1.089886	0.232755	2.032083
H	0.940653	1.752373	-1.992281
H	2.949640	0.277848	0.823849
H	-7.065452	0.032365	0.375223
H	-3.751568	-2.487895	-0.712282
H	5.310474	0.428656	-1.649667
H	9.820139	0.508167	-0.254296
H	8.474533	-3.533747	0.363155
H	10.313698	-1.907486	0.007838

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	1.719581
Cl2	C20	1.721158
Cl3	C23	1.716279
F4	C29	1.339443
F5	C29	1.335048
F6	C29	1.337650
F7	C30	1.335962
F8	C31	1.334627
O9	C16	1.365789
O9	C21	1.346916
O10	C26	1.215108
O11	C28	1.216530
N12	H37	1.017209
N12	C15	1.392951
N12	C26	1.349240
N13	H40	1.013472
N13	C26	1.402011
N13	C28	1.360362
N14	C27	1.329202
N14	C21	1.306145
C15	C18	1.393032
C15	C17	1.396620
C16	C20	1.383046
C16	C19	1.387034
C17	C19	1.378422
C17	H35	1.082884
C18	H36	1.076770
C18	C20	1.385283
C21	C23	1.397099
C22	C25	1.394039
C22	C27	1.380909
C22	C29	1.494763
C23	C25	1.374486
C24	C30	1.386414
C24	C28	1.490046
C24	C31	1.388194
C25	H38	1.082387
C27	H39	1.081878
C30	C32	1.378984
C31	C33	1.377508
C32	C34	1.386918
C32	H41	1.081296
C33	C34	1.387811
C33	H42	1.081355
C34	H43	1.081008

Solvation input


CPCM Dielectric	-0.04033972Eh
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	-3037.57870843	Eh
Nuclear Repulsion	3877.13685199	Eh
Electronic Energy	-6914.71556043	Eh
One Electron Energy	-11898.03314636	Eh
Two Electron Energy	4983.31758594	Eh
Potential Energy	-6067.11331910	Eh
Kinetic Energy	3029.53461067	Eh
Virial Ratio	2.00265523
Dispersion correction	-0.022495358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.12632	-41.58310	3.54321
y	-2.12523	1.10072	-1.02450
z	-1.78542	1.95929	0.17388
μ [Debye]			9.38547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3037.57870843	Eh
Final Single Point Energy	-3037.60120379
CPCM Dielectric	-0.04033972	Eh
Nuclear Repulsion	3877.13685199	Eh
Dispersion correction	-0.022495358	Eh

Report data

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