penconazole_CONF77_octanol

Title:	penconazole_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466720
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF77_octanol
Cl	-0.344750	-0.501905	-1.796748
Cl	4.408014	-2.082907	-0.002407
N	-2.111661	-0.219548	0.830402
N	-3.088261	-0.102447	-0.072953
N	-2.727615	-2.224508	0.212034
C	-0.348581	1.594848	0.668035
C	-0.786483	2.450321	-0.533065
C	-1.453355	0.907383	1.480047
C	0.809464	0.648233	0.412279
C	-1.562628	3.722190	-0.166384
C	0.904709	-0.298338	-0.607163
C	1.888635	0.705413	1.296815
C	-3.078252	3.576339	-0.116132
C	2.002383	-1.137727	-0.742999
C	2.997207	-0.113887	1.190864
C	-1.914592	-1.519912	0.982404
C	3.042141	-1.038618	0.162142
C	-3.444498	-1.322230	-0.433851
H	0.037077	2.314515	1.396520
H	0.132255	2.743327	-1.045975
H	-1.358977	1.882512	-1.266876
H	-2.225464	1.615166	1.774590
H	-1.030553	0.498484	2.395809
H	-1.195152	4.125327	0.782025
H	-1.327795	4.480302	-0.916676
H	1.860077	1.428526	2.102648
H	-3.556080	4.545199	0.036747
H	-3.424181	2.929449	0.692216
H	-3.464546	3.172550	-1.055298
H	2.040309	-1.857963	-1.548802
H	3.809277	-0.026270	1.899471
H	-1.176794	-1.910542	1.666183
H	-4.222117	-1.510641	-1.156695
H	-3.440878	0.802547	-0.374113

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.737153
Cl2	C17	1.727201
N3	C16	1.323967
N3	C8	1.457868
N3	N4	1.335481
N4	H34	1.016883
N4	C18	1.320993
N5	C16	1.323228
N5	C18	1.321058
C6	H19	1.094232
C6	C7	1.538257
C6	C9	1.517419
C6	C8	1.533785
C7	H20	1.092249
C7	H21	1.090245
C7	C10	1.534440
C8	H22	1.088055
C8	H23	1.088384
C9	C12	1.396526
C9	C11	1.394392
C10	C13	1.523455
C10	H25	1.092162
C10	H24	1.094092
C11	C14	1.388493
C12	H26	1.083086
C12	C15	1.382538
C13	H28	1.091586
C13	H27	1.091046
C13	H29	1.092841
C14	H30	1.081433
C14	C17	1.382100
C15	C17	1.383985
C15	H31	1.081322
C16	H32	1.079116
C18	H33	1.078283

Solvation input


CPCM Dielectric	-0.10378565Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.59355323	Eh
Nuclear Repulsion	1611.78602461	Eh
Electronic Energy	-3201.37957784	Eh
One Electron Energy	-5359.21596328	Eh
Two Electron Energy	2157.83638544	Eh
Potential Energy	-3174.79172375	Eh
Kinetic Energy	1585.19817053	Eh
Virial Ratio	2.00277277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.02372	18.52505	-4.49867
y	27.28781	-25.45587	1.83194
z	7.53958	-5.94355	1.59603
μ [Debye]			12.99586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59355323	Eh
Dispersion correction	-0.01942436	Eh
Final Single Point Energy	-1589.61297759	Eh
CPCM Dielectric	-0.10378565	Eh
Nuclear Repulsion	1611.78602461	Eh

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