fenoxanil_CONF11_octanol

Title:	fenoxanil_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400010
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_CONF11_octanol
Cl	1.559842	-2.362144	-1.725061
Cl	3.921319	2.375664	-0.801673
O	0.312823	-1.951908	0.804085
O	-1.990494	-0.039390	2.637396
N	-1.919609	-0.420742	0.410762
N	-1.572593	2.881940	1.077216
C	-2.673373	0.752332	0.003033
C	-2.552576	0.936742	-1.536852
C	-4.136745	0.689264	0.450146
C	-3.300849	-0.143719	-2.310286
C	-1.105175	1.026997	-2.014724
C	-1.571055	-0.671948	1.683021
C	-0.594008	-1.829932	1.889402
C	-2.051085	1.938618	0.627110
C	-1.335580	-3.146310	2.007978
C	1.141163	-0.928470	0.518523
C	1.824728	-1.001695	-0.697568
C	1.349689	0.185760	1.324218
C	2.683799	0.000234	-1.106532
C	2.203566	1.202156	0.921207
C	2.863235	1.105534	-0.289387
H	-3.038087	1.894220	-1.746023
H	-1.531023	-0.998123	-0.320966
H	-4.227486	0.741787	1.532404
H	-4.699409	1.517943	0.019816
H	-4.585163	-0.245022	0.117676
H	-3.185707	0.035779	-3.379839
H	-2.912618	-1.145067	-2.111664
H	-4.369446	-0.147640	-2.100204
H	-0.592383	0.064130	-1.979041
H	-1.089213	1.350117	-3.055965
H	-0.512428	1.745851	-1.446849
H	-0.056819	-1.632570	2.822575
H	-1.880447	-3.386334	1.094534
H	-2.050062	-3.092975	2.828791
H	-0.639420	-3.956229	2.224467
H	0.858525	0.290495	2.282084
H	3.196116	-0.080767	-2.055519
H	2.343059	2.061631	1.562277

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	1.725320
Cl2	C21	1.730667
O3	C16	1.347263
O3	C13	1.419554
O4	C12	1.219381
N5	C12	1.342847
N5	H23	1.009848
N5	C7	1.452758
N6	C14	1.149524
C7	C8	1.555585
C7	C14	1.477833
C7	C9	1.531452
C8	H22	1.093726
C8	C10	1.524962
C8	C11	1.526918
C9	H25	1.090176
C9	H24	1.087325
C9	H26	1.088350
C10	H28	1.092187
C10	H29	1.089059
C10	H27	1.090606
C11	H30	1.091486
C11	H32	1.091138
C11	H31	1.090341
C12	C13	1.529098
C13	C15	1.515533
C13	H33	1.094685
C15	H36	1.089713
C15	H34	1.090354
C15	H35	1.089524
C16	C17	1.396961
C16	C18	1.390732
C17	C19	1.381708
C18	C20	1.387294
C18	H37	1.081535
C19	H38	1.081483
C19	C21	1.386222
C20	C21	1.382041
C20	H39	1.081261

Solvation input


CPCM Dielectric	-0.03378316Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1762.91581466	Eh
Nuclear Repulsion	2058.75495391	Eh
Electronic Energy	-3821.67076857	Eh
One Electron Energy	-6509.13382130	Eh
Two Electron Energy	2687.46305272	Eh
Potential Energy	-3520.75506565	Eh
Kinetic Energy	1757.83925099	Eh
Virial Ratio	2.00288796
Dispersion correction	-0.024988195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.67834	33.43579	-1.24255
y	-4.68540	2.63422	-2.05118
z	-0.04139	-1.44963	-1.49102
μ [Debye]			7.17777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91581466	Eh
Final Single Point Energy	-1762.94080286
CPCM Dielectric	-0.03378316	Eh
Nuclear Repulsion	2058.75495391	Eh
Dispersion correction	-0.024988195	Eh

Report data

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