penconazole_CONF24_water

Title:	penconazole_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466724
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_CONF24_water
Cl	0.165845	-0.608720	-2.202239
Cl	-4.069042	-2.066631	0.703426
N	2.227719	-0.438360	0.503743
N	3.046465	-0.719298	-0.514136
N	2.194924	-2.601210	0.167598
C	0.754927	1.496873	0.024453
C	0.499308	2.956257	0.422141
C	1.875271	0.917715	0.898252
C	-0.472045	0.626007	0.143227
C	1.568445	3.918606	-0.082595
C	-0.807001	-0.356457	-0.786191
C	-1.300068	0.734249	1.260050
C	1.259037	5.357344	0.299798
C	-1.908876	-1.185757	-0.632277
C	-2.405609	-0.075630	1.446445
C	1.716265	-1.596912	0.887042
C	-2.699418	-1.034944	0.491306
C	3.012651	-2.024916	-0.698052
H	1.099274	1.500359	-1.012366
H	-0.466913	3.258588	0.011077
H	0.412125	3.043951	1.509152
H	1.570317	0.861538	1.941921
H	2.780301	1.519468	0.846109
H	2.550360	3.645789	0.312337
H	1.641482	3.833750	-1.170281
H	-1.073039	1.473321	2.017207
H	0.295132	5.675171	-0.101476
H	2.016614	6.042059	-0.082426
H	1.221313	5.480300	1.383580
H	-2.138064	-1.936339	-1.375785
H	-3.023880	0.040589	2.325493
H	1.014631	-1.675223	1.702938
H	3.597083	-2.518407	-1.457458
H	3.565343	0.006583	-1.001852

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	1.736450
Cl2	C17	1.727786
N3	C8	1.455609
N3	C16	1.323158
N3	N4	1.336169
N4	H34	1.016860
N4	C18	1.318942
N5	C16	1.324888
N5	C18	1.322929
C6	H19	1.092511
C6	C7	1.534046
C6	C9	1.509296
C6	C8	1.534314
C7	H21	1.094022
C7	H20	1.092685
C7	C10	1.524443
C8	H23	1.088074
C8	H22	1.088760
C9	C12	1.394501
C9	C11	1.393287
C10	C13	1.520501
C10	H25	1.093433
C10	H24	1.092958
C11	C14	1.387644
C12	H26	1.082154
C12	C15	1.383065
C13	H29	1.091387
C13	H28	1.090345
C13	H27	1.091397
C14	C17	1.382078
C14	H30	1.081066
C15	H31	1.080968
C15	C17	1.385243
C16	H32	1.078939
C18	H33	1.077864

Solvation input


CPCM Dielectric	-0.11813585Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1589.59999412	Eh
Nuclear Repulsion	1597.45950603	Eh
Electronic Energy	-3187.05950015	Eh
One Electron Energy	-5330.70351599	Eh
Two Electron Energy	2143.64401585	Eh
Potential Energy	-3174.82913882	Eh
Kinetic Energy	1585.22914471	Eh
Virial Ratio	2.00275724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.64683	-14.43430	5.21253
y	31.95617	-30.85462	1.10156
z	7.53888	-6.94913	0.58975
μ [Debye]			13.62453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59999412	Eh
Dispersion correction	-0.01843986	Eh
Final Single Point Energy	-1589.61843397	Eh
CPCM Dielectric	-0.11813585	Eh
Nuclear Repulsion	1597.45950603	Eh

Report data

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