fenoxanil_CONF45_gas

Title:	fenoxanil_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400025
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_CONF45_gas
Cl	1.747440	-2.706903	-1.582743
Cl	4.530520	1.828814	-0.861967
O	0.285215	-1.882992	0.714676
O	-1.837761	0.089523	2.713167
N	-1.939140	-0.322513	0.480877
N	-1.412428	3.003344	0.710172
C	-2.746675	0.825541	0.094597
C	-2.884068	0.792687	-1.455176
C	-4.103722	0.830661	0.802057
C	-3.527800	2.053060	-2.021756
C	-3.637727	-0.444049	-1.940395
C	-1.486060	-0.536019	1.739031
C	-0.502188	-1.702382	1.875385
C	-2.004493	2.050925	0.457792
C	-1.256393	-2.997773	2.113964
C	1.244420	-0.979649	0.422555
C	2.039130	-1.263260	-0.690627
C	1.481585	0.195961	1.124488
C	3.045851	-0.405200	-1.088163
C	2.489777	1.063502	0.729600
C	3.270149	0.758533	-0.368746
H	-1.860139	0.748016	-1.846561
H	-1.472345	-0.814329	-0.265293
H	-3.983743	0.940214	1.875396
H	-4.719230	1.654744	0.445104
H	-4.625863	-0.105124	0.608502
H	-4.571935	2.147683	-1.721082
H	-3.004053	2.960100	-1.722731
H	-3.511023	2.011767	-3.110754
H	-3.577134	-0.504170	-3.027141
H	-3.241250	-1.379587	-1.544710
H	-4.695421	-0.397261	-1.679083
H	0.129696	-1.484113	2.743370
H	-1.900385	-3.244595	1.269909
H	-1.877747	-2.903272	3.002945
H	-0.560428	-3.820845	2.268682
H	0.885072	0.474158	1.982477
H	3.649442	-0.646080	-1.951502
H	2.651791	1.978033	1.281707

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	1.721935
Cl2	C21	1.725486
O3	C13	1.414167
O3	C16	1.349606
O4	C12	1.209933
N5	C7	1.455800
N5	C12	1.354185
N5	H23	1.008241
N6	C14	1.149495
C7	C8	1.556198
C7	C14	1.477941
C7	C9	1.530393
C8	C10	1.524449
C8	H22	1.097091
C8	C11	1.527401
C9	H24	1.085566
C9	H25	1.088751
C9	H26	1.088939
C10	H29	1.089910
C10	H27	1.090677
C10	H28	1.089242
C11	H31	1.090409
C11	H30	1.090093
C11	H32	1.090500
C12	C13	1.531992
C13	H33	1.095590
C13	C15	1.517822
C15	H36	1.088923
C15	H34	1.089989
C15	H35	1.088714
C16	C17	1.396844
C16	C18	1.389610
C17	C19	1.381227
C18	C20	1.387449
C18	H37	1.081372
C19	H38	1.080601
C19	C21	1.386414
C20	H39	1.080480
C20	C21	1.381431

Total SCF energy

	Value	Units
Total Energy	-1762.89052326	Eh
Nuclear Repulsion	1999.54389270	Eh
Electronic Energy	-3762.43441596	Eh
One Electron Energy	-6390.87660417	Eh
Two Electron Energy	2628.44218821	Eh
Potential Energy	-3520.78872124	Eh
Kinetic Energy	1757.89819798	Eh
Virial Ratio	2.00283994
Dispersion correction	-0.022135980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.99287	41.83353	-1.15934
y	-0.12881	-1.23020	-1.35900
z	1.81721	-2.59455	-0.77734
μ [Debye]			4.95176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89052326	Eh
Final Single Point Energy	-1762.91265924
Nuclear Repulsion	1999.5438927	Eh
Dispersion correction	-0.022135980	Eh

Report data

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