fenoxanil_CONF188_gas

Title:	fenoxanil_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400041
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_CONF188_gas
Cl	1.057277	1.655240	-0.549483
Cl	6.064756	-0.236777	-0.128468
O	0.290331	-1.023705	0.439217
O	-2.563377	0.104315	2.194728
N	-2.166201	-0.292293	0.004606
N	-4.314483	2.370050	0.276336
C	-3.505697	-0.007761	-0.478051
C	-3.449158	0.017820	-2.031293
C	-4.500556	-1.056813	0.032920
C	-2.508142	1.095247	-2.567025
C	-4.828194	0.176311	-2.661766
C	-1.807815	-0.207738	1.301205
C	-0.343222	-0.507947	1.613711
C	-3.934716	1.324671	-0.012538
C	-0.221695	-1.474581	2.775945
C	1.626047	-0.827809	0.335064
C	2.139890	0.382899	-0.125943
C	2.510676	-1.850925	0.645205
C	3.504069	0.571950	-0.270041
C	3.877047	-1.680307	0.502951
C	4.365064	-0.464874	0.051070
H	-3.057883	-0.966346	-2.318649
H	-1.458698	-0.534453	-0.668676
H	-4.255151	-2.028465	-0.397243
H	-4.456629	-1.128712	1.116008
H	-5.522288	-0.802481	-0.240376
H	-1.495160	1.027173	-2.171010
H	-2.434537	1.013367	-3.651360
H	-2.882859	2.093497	-2.337508
H	-5.492604	-0.655607	-2.435532
H	-5.312221	1.098511	-2.336125
H	-4.732367	0.224385	-3.746290
H	0.109546	0.452350	1.888636
H	-0.651999	-2.444573	2.526462
H	-0.747252	-1.079524	3.642310
H	0.822773	-1.617361	3.053568
H	2.114370	-2.797539	0.987901
H	3.886605	1.515979	-0.631056
H	4.555975	-2.485604	0.744451

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	1.723453
Cl2	C21	1.724301
O3	C16	1.354016
O3	C13	1.430675
O4	C12	1.211047
N5	C12	1.347872
N5	C7	1.451952
N5	H23	1.006236
N6	C14	1.149125
C7	C8	1.554481
C7	C9	1.533410
C7	C14	1.475173
C8	C10	1.527537
C8	C11	1.524584
C8	H22	1.097384
C9	H26	1.087801
C9	H25	1.086360
C9	H24	1.090583
C10	H27	1.089768
C10	H29	1.090685
C10	H28	1.089910
C11	H32	1.089810
C11	H31	1.091227
C11	H30	1.088444
C12	C13	1.527357
C13	H33	1.096701
C13	C15	1.516555
C15	H36	1.090126
C15	H35	1.087598
C15	H34	1.090086
C16	C17	1.393691
C16	C18	1.387632
C17	C19	1.384734
C18	H37	1.081932
C18	C20	1.384311
C19	H38	1.080674
C19	C21	1.385434
C20	H39	1.080633
C20	C21	1.385509

Total SCF energy

	Value	Units
Total Energy	-1762.88886071	Eh
Nuclear Repulsion	1962.62806194	Eh
Electronic Energy	-3725.51692265	Eh
One Electron Energy	-6317.05777298	Eh
Two Electron Energy	2591.54085033	Eh
Potential Energy	-3520.79340210	Eh
Kinetic Energy	1757.90454140	Eh
Virial Ratio	2.00283538
Dispersion correction	-0.021629796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.11558	40.13763	1.02206
y	-10.51527	8.63681	-1.87846
z	-5.78049	4.73997	-1.04052
μ [Debye]			6.04494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.88886071	Eh
Final Single Point Energy	-1762.9104905
Nuclear Repulsion	1962.62806194	Eh
Dispersion correction	-0.021629796	Eh

Report data

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