mepronil_CONF22_octanol

Title:	mepronil_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422272
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
mepronil_CONF22_octanol
O	-3.748789	-0.386269	0.078633
O	2.738319	-2.721220	-0.063664
N	0.707879	-1.823781	-0.376255
C	-4.828399	0.550708	0.009514
C	-2.520744	-0.053418	-0.359225
C	-0.231639	-0.798968	-0.583983
C	2.545524	-0.409034	0.393705
C	-1.529690	-1.011924	-0.144474
C	3.679390	0.143392	-0.212615
C	-6.102003	-0.263302	0.101924
C	-4.723878	1.575587	1.124500
C	2.020956	-1.734089	-0.049172
C	-2.190603	1.142310	-0.994108
C	0.095018	0.379237	-1.252398
C	1.942073	0.220177	1.478375
C	-0.886430	1.336185	-1.431690
C	4.169051	1.343558	0.296389
C	4.355213	-0.500639	-1.388065
C	2.459101	1.401830	1.983329
C	3.575143	1.966355	1.384390
H	-4.813100	1.053949	-0.963036
H	-1.785680	-1.929460	0.373774
H	0.368202	-2.769554	-0.495166
H	-6.967265	0.395382	0.024217
H	-6.168048	-0.992569	-0.706412
H	-6.170396	-0.794590	1.053093
H	-5.539439	2.295240	1.045931
H	-3.790544	2.138607	1.090932
H	-4.793090	1.094963	2.102133
H	-2.920203	1.920002	-1.169819
H	1.090828	0.547769	-1.636348
H	1.067300	-0.219559	1.941601
H	-0.638290	2.257882	-1.941829
H	5.034728	1.798889	-0.169670
H	5.031082	0.202414	-1.873471
H	4.944824	-1.367165	-1.087223
H	3.644064	-0.842506	-2.141442
H	1.990390	1.879455	2.833527
H	3.984477	2.895022	1.760907

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.431175
O1	C5	1.345587
O2	C12	1.220347
N3	C12	1.356171
N3	H23	1.011932
N3	C6	1.405734
C4	H21	1.095143
C4	C11	1.518056
C4	C10	1.514338
C5	C8	1.395364
C5	C13	1.393497
C6	C14	1.393431
C6	C8	1.386887
C7	C9	1.399447
C7	C12	1.492341
C7	C15	1.391606
C8	H22	1.084428
C9	C17	1.392570
C9	C18	1.501065
C10	H24	1.090221
C10	H26	1.091635
C10	H25	1.090688
C11	H28	1.090519
C11	H27	1.090511
C11	H29	1.091584
C13	C16	1.389220
C13	H30	1.080738
C14	H31	1.080490
C14	C16	1.382438
C15	C19	1.385135
C15	H32	1.083132
C16	H33	1.082285
C17	C20	1.387209
C17	H34	1.083482
C18	H36	1.090419
C18	H37	1.090955
C18	H35	1.089358
C19	C20	1.386711
C19	H38	1.081967
C20	H39	1.082470

Solvation input


CPCM Dielectric	-0.02706394Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-864.56106866	Eh
Nuclear Repulsion	1485.53096769	Eh
Electronic Energy	-2350.09203634	Eh
One Electron Energy	-4123.12562835	Eh
Two Electron Energy	1773.03359201	Eh
Potential Energy	-1725.27251603	Eh
Kinetic Energy	860.71144737	Eh
Virial Ratio	2.00447260
Dispersion correction	-0.017780715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.36869	13.52822	-1.84047
y	9.05666	-7.11500	1.94166
z	0.08422	-0.34905	-0.26483
μ [Debye]			6.83337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56106866	Eh
Final Single Point Energy	-864.57884937
CPCM Dielectric	-0.02706394	Eh
Nuclear Repulsion	1485.53096769	Eh
Dispersion correction	-0.017780715	Eh

Report data

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