fenoxanil_CONF21_gas

Title:	fenoxanil_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400038
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_CONF21_gas
Cl	2.322192	-1.738797	-1.887926
Cl	4.159414	2.512249	0.833664
O	0.480549	-2.006610	0.262955
O	-2.430581	-0.729359	1.770435
N	-1.746624	-0.578818	-0.384375
N	-5.146928	-0.360397	-0.313989
C	-2.697748	0.428725	-0.825936
C	-2.430519	1.804291	-0.151469
C	-2.607204	0.493450	-2.354572
C	-3.493630	2.842191	-0.496872
C	-1.038273	2.330917	-0.483520
C	-1.694054	-1.071208	0.873684
C	-0.656729	-2.178179	1.087461
C	-4.062722	-0.025104	-0.494521
C	-1.259154	-3.530878	0.754623
C	1.284330	-0.945575	0.466621
C	2.252326	-0.705900	-0.512074
C	1.215958	-0.081900	1.553836
C	3.138598	0.348154	-0.401589
C	2.098806	0.982121	1.669172
C	3.057781	1.191405	0.696016
H	-2.483781	1.627591	0.924475
H	-1.109005	-0.943657	-1.073716
H	-2.846298	-0.473636	-2.796086
H	-3.307128	1.221352	-2.756685
H	-1.602271	0.777937	-2.666738
H	-3.312354	3.751560	0.076254
H	-3.472900	3.121641	-1.551591
H	-4.500904	2.504174	-0.254340
H	-0.953968	2.641610	-1.526266
H	-0.826285	3.209564	0.125810
H	-0.252299	1.604583	-0.277329
H	-0.380817	-2.162459	2.147164
H	-1.557363	-3.590097	-0.291839
H	-2.140841	-3.699773	1.370424
H	-0.543078	-4.326528	0.955179
H	0.471504	-0.211714	2.327153
H	3.881100	0.510266	-1.169911
H	2.028502	1.644561	2.520073

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	1.721838
Cl2	C21	1.725448
O3	C16	1.346603
O3	C13	1.415149
O4	C12	1.209750
N5	H23	1.007401
N5	C7	1.454220
N5	C12	1.352007
N6	C14	1.149137
C7	C9	1.532682
C7	C8	1.555152
C7	C14	1.476127
C8	C10	1.525367
C8	H22	1.091657
C8	C11	1.525104
C9	H26	1.090078
C9	H25	1.086936
C9	H24	1.089659
C10	H27	1.090085
C10	H29	1.089806
C10	H28	1.091308
C11	H31	1.090065
C11	H32	1.089877
C11	H30	1.091310
C12	C13	1.532034
C13	H33	1.095146
C13	C15	1.517726
C15	H34	1.089733
C15	H35	1.088627
C15	H36	1.089058
C16	C17	1.397249
C16	C18	1.390196
C17	C19	1.381562
C18	H37	1.081241
C18	C20	1.387395
C19	H38	1.080698
C19	C21	1.386485
C20	C21	1.382196
C20	H39	1.080649

Total SCF energy

	Value	Units
Total Energy	-1762.89036364	Eh
Nuclear Repulsion	2018.55503279	Eh
Electronic Energy	-3781.44539644	Eh
One Electron Energy	-6428.52207226	Eh
Two Electron Energy	2647.07667583	Eh
Potential Energy	-3520.79212063	Eh
Kinetic Energy	1757.90175699	Eh
Virial Ratio	2.00283782
Dispersion correction	-0.023554298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.09232	31.33030	1.23797
y	5.66171	-5.47545	0.18626
z	-2.14837	1.50681	-0.64156
μ [Debye]			3.57561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89036364	Eh
Final Single Point Energy	-1762.91391794
Nuclear Repulsion	2018.55503279	Eh
Dispersion correction	-0.023554298	Eh

Report data

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