mepronil_CONF48_octanol

Title:	mepronil_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422263
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_CONF48_octanol
O	-2.383968	0.904386	0.605773
O	3.127237	-2.381200	0.994483
N	1.056976	-2.346460	0.140772
C	-3.556108	1.606083	0.181210
C	-1.956146	-0.186121	-0.057237
C	-0.181145	-1.809409	-0.244697
C	2.253835	-0.238749	0.527957
C	-0.728036	-0.693333	0.369485
C	2.192212	0.479131	-0.670514
C	-3.955251	2.495680	1.340290
C	-3.281575	2.408482	-1.078722
C	2.184557	-1.729710	0.573397
C	-2.657905	-0.828927	-1.074185
C	-0.882955	-2.460444	-1.260202
C	2.462459	0.416142	1.739106
C	-2.113092	-1.968455	-1.652384
C	2.308299	1.866252	-0.602669
C	2.013728	-0.185587	-2.003625
C	2.555015	1.796712	1.785640
C	2.473449	2.523528	0.606581
H	-4.365956	0.890577	-0.000836
H	-0.223598	-0.201599	1.189684
H	1.130548	-3.354305	0.089150
H	-4.147353	1.914170	2.242813
H	-3.180623	3.232216	1.562332
H	-4.869247	3.036470	1.094545
H	-4.184749	2.936346	-1.386962
H	-2.970062	1.784981	-1.917377
H	-2.501295	3.151526	-0.903289
H	-3.617302	-0.472926	-1.421629
H	-0.461119	-3.333982	-1.740858
H	2.528513	-0.158484	2.654773
H	-2.661542	-2.470731	-2.438710
H	2.272592	2.441761	-1.520074
H	0.961109	-0.389896	-2.211339
H	2.377497	0.457231	-2.804698
H	2.550404	-1.131595	-2.076931
H	2.696885	2.299364	2.733314
H	2.551572	3.603023	0.625846

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	1.430575
O1	C5	1.346038
O2	C12	1.220819
N3	H23	1.011844
N3	C12	1.356091
N3	C6	1.403550
C4	C10	1.514650
C4	C11	1.518763
C4	H21	1.095876
C5	C8	1.395568
C5	C13	1.392784
C6	C14	1.395577
C6	C8	1.386339
C7	C12	1.493261
C7	C9	1.398385
C7	C15	1.392583
C8	H22	1.081197
C9	C17	1.393623
C9	C18	1.500297
C10	H25	1.091713
C10	H26	1.090061
C10	H24	1.090690
C11	H28	1.090475
C11	H27	1.090585
C11	H29	1.091663
C13	C16	1.389122
C13	H30	1.080693
C14	C16	1.381701
C14	H31	1.082610
C15	H32	1.083053
C15	C19	1.384451
C16	H33	1.082306
C17	C20	1.386208
C17	H34	1.083567
C18	H37	1.090104
C18	H35	1.092197
C18	H36	1.089615
C19	C20	1.387478
C19	H38	1.082068
C20	H39	1.082490

Solvation input


CPCM Dielectric	-0.02792869Eh
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	-864.56046321	Eh
Nuclear Repulsion	1534.46283090	Eh
Electronic Energy	-2399.02329411	Eh
One Electron Energy	-4220.97055045	Eh
Two Electron Energy	1821.94725634	Eh
Potential Energy	-1725.27073588	Eh
Kinetic Energy	860.71027267	Eh
Virial Ratio	2.00447327
Dispersion correction	-0.019011621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.10207	12.72693	-2.37513
y	13.33348	-12.27789	1.05559
z	-6.02159	4.75736	-1.26424
μ [Debye]			7.34655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.56046321	Eh
Final Single Point Energy	-864.57947483
CPCM Dielectric	-0.02792869	Eh
Nuclear Repulsion	1534.4628309	Eh
Dispersion correction	-0.019011621	Eh

Report data

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