fenoxanil_CONF39_gas

Title:	fenoxanil_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400028
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_CONF39_gas
Cl	0.726564	-2.027408	-1.906899
Cl	3.924635	2.177522	-0.926216
O	0.397268	-2.111724	0.936445
O	-1.581365	0.082022	2.765238
N	-1.770370	-0.493930	0.570693
N	-0.508776	2.630085	0.375519
C	-2.317348	0.750756	0.049068
C	-2.506471	0.557026	-1.483808
C	-3.614961	1.147519	0.755233
C	-2.873643	1.847968	-2.205534
C	-3.526592	-0.533974	-1.801177
C	-1.325834	-0.656356	1.843445
C	-0.463584	-1.908095	2.045482
C	-1.307219	1.812491	0.248018
C	-1.312582	-3.155731	2.193008
C	1.215448	-1.097356	0.573688
C	1.491989	-0.958815	-0.785844
C	1.776385	-0.184019	1.456935
C	2.332198	0.033886	-1.254074
C	2.605958	0.825576	0.998647
C	2.887368	0.925993	-0.351433
H	-1.531321	0.234522	-1.869229
H	-1.386509	-1.117044	-0.124477
H	-4.047963	2.032483	0.291886
H	-4.333743	0.332226	0.692578
H	-3.438026	1.366207	1.803526
H	-3.860231	2.210733	-1.914266
H	-2.151901	2.644875	-2.029690
H	-2.903530	1.667240	-3.280118
H	-3.520812	-0.739139	-2.871412
H	-3.323631	-1.475512	-1.291337
H	-4.539109	-0.227232	-1.538154
H	0.105003	-1.752774	2.967887
H	-1.990012	-3.043023	3.038110
H	-0.682381	-4.025029	2.376356
H	-1.906823	-3.345197	1.299393
H	1.567948	-0.238156	2.516322
H	2.533088	0.119440	-2.312367
H	3.021617	1.537359	1.696897

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	1.727579
Cl2	C21	1.724130
O3	C16	1.352758
O3	C13	1.418624
O4	C12	1.208388
N5	H23	1.009397
N5	C7	1.456201
N5	C12	1.357900
N6	C14	1.149882
C7	C8	1.556601
C7	C9	1.529670
C7	C14	1.478926
C8	C10	1.523888
C8	H22	1.097030
C8	C11	1.526974
C9	H25	1.088704
C9	H26	1.085379
C9	H24	1.088734
C10	H28	1.089446
C10	H27	1.090776
C10	H29	1.090086
C11	H31	1.089782
C11	H30	1.089738
C11	H32	1.090166
C12	C13	1.533344
C13	H33	1.094645
C13	C15	1.516297
C15	H35	1.089242
C15	H34	1.088950
C15	H36	1.089756
C16	C17	1.394272
C16	C18	1.388870
C17	C19	1.382261
C18	H37	1.081054
C18	C20	1.384739
C19	C21	1.385218
C19	H38	1.080583
C20	H39	1.080259
C20	C21	1.382748

Total SCF energy

	Value	Units
Total Energy	-1762.88725065	Eh
Nuclear Repulsion	2072.98941701	Eh
Electronic Energy	-3835.87666766	Eh
One Electron Energy	-6538.06634237	Eh
Two Electron Energy	2702.18967471	Eh
Potential Energy	-3520.78933960	Eh
Kinetic Energy	1757.90208896	Eh
Virial Ratio	2.00283586
Dispersion correction	-0.024961937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.57412	35.48323	-1.09090
y	-3.44684	2.09622	-1.35061
z	3.39653	-3.88361	-0.48708
μ [Debye]			4.58332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.88725065	Eh
Final Single Point Energy	-1762.91221258
Nuclear Repulsion	2072.98941701	Eh
Dispersion correction	-0.024961937	Eh

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