fenoxanil_CONF38_gas

Title:	fenoxanil_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400029
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF38_gas
Cl	0.874329	-2.008988	-1.903734
Cl	3.900982	2.289611	-0.801993
O	0.416369	-2.093210	0.919061
O	-1.652201	0.032364	2.730509
N	-1.772206	-0.506627	0.522978
N	-0.593977	2.656403	0.479779
C	-2.330206	0.739068	0.015585
C	-2.453903	0.586044	-1.528048
C	-3.664921	1.081969	0.679671
C	-2.803626	1.892609	-2.229548
C	-3.450241	-0.504564	-1.915836
C	-1.357968	-0.685169	1.803756
C	-0.478153	-1.924451	2.006799
C	-1.359068	1.819901	0.289462
C	-1.309107	-3.189048	2.107562
C	1.223908	-1.058563	0.592012
C	1.557945	-0.916701	-0.754359
C	1.719409	-0.127273	1.495284
C	2.389310	0.098234	-1.188943
C	2.539458	0.904453	1.069637
C	2.877689	1.009253	-0.266891
H	-1.460393	0.282896	-1.881143
H	-1.358857	-1.107934	-0.174420
H	-3.534795	1.276428	1.739723
H	-4.103498	1.967980	0.223294
H	-4.358423	0.250388	0.566987
H	-2.796590	1.739243	-3.308572
H	-3.801070	2.243561	-1.962478
H	-2.092823	2.687736	-2.009246
H	-3.384393	-0.695870	-2.986639
H	-3.272144	-1.451848	-1.406616
H	-4.476780	-0.203974	-1.704839
H	0.062356	-1.776429	2.947184
H	-2.009265	-3.105172	2.937399
H	-0.669221	-4.051618	2.288841
H	-1.877821	-3.369512	1.195696
H	1.465007	-0.182340	2.544539
H	2.634843	0.185594	-2.237672
H	2.901969	1.630167	1.782721

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	C17	1.726698
Cl2	C21	1.724175
O3	C13	1.418388
O3	C16	1.352618
O4	C12	1.208428
N5	C7	1.456217
N5	C12	1.357889
N5	H23	1.009352
N6	C14	1.149487
C7	C14	1.478620
C7	C8	1.556123
C7	C9	1.529724
C8	H22	1.097104
C8	C10	1.523654
C8	C11	1.527251
C9	H24	1.085568
C9	H25	1.088873
C9	H26	1.088655
C10	H27	1.089891
C10	H28	1.090591
C10	H29	1.089037
C11	H30	1.089749
C11	H32	1.090255
C11	H31	1.090124
C12	C13	1.533336
C13	H33	1.094707
C13	C15	1.516523
C15	H35	1.089194
C15	H36	1.089726
C15	H34	1.088984
C16	C17	1.394425
C16	C18	1.388785
C17	C19	1.382072
C18	C20	1.384960
C18	H37	1.081059
C19	C21	1.385153
C19	H38	1.080625
C20	H39	1.080076
C20	C21	1.382639

Total SCF energy

	Value	Units
Total Energy	-1762.88733016	Eh
Nuclear Repulsion	2071.09956873	Eh
Electronic Energy	-3833.98689889	Eh
One Electron Energy	-6534.27448992	Eh
Two Electron Energy	2700.28759103	Eh
Potential Energy	-3520.79373161	Eh
Kinetic Energy	1757.90640145	Eh
Virial Ratio	2.00283344
Dispersion correction	-0.024878462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.63484	35.57286	-1.06198
y	-3.85213	2.49504	-1.35709
z	2.28378	-2.84974	-0.56596
μ [Debye]			4.61026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.88733016	Eh
Final Single Point Energy	-1762.91220862
Nuclear Repulsion	2071.09956873	Eh
Dispersion correction	-0.024878462	Eh

Report data

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