penconazole_CONF34_octanol

Title:	penconazole_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207497
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF34_octanol
Cl	0.127219	0.902962	-2.481165
Cl	4.386462	0.866096	0.720394
N	-1.366243	-1.930922	-0.109693
N	-1.552123	-2.412768	1.118510
N	0.059943	-3.555793	0.067362
C	-1.622105	0.502810	0.169765
C	-2.331320	1.753543	-0.369535
C	-2.076418	-0.762036	-0.569372
C	-0.115216	0.616239	0.230797
C	-3.816222	1.832653	-0.013790
C	0.736827	0.792359	-0.858668
C	0.498130	0.509877	1.479078
C	-4.097059	1.947388	1.477774
C	2.115039	0.872717	-0.720478
C	1.868727	0.583814	1.654502
C	-0.396728	-2.612215	-0.721691
C	2.670227	0.768659	0.542079
C	-0.680000	-3.387793	1.179687
H	-1.937767	0.376423	1.208341
H	-1.828864	2.638193	0.031445
H	-2.226602	1.808577	-1.454031
H	-1.919885	-0.683167	-1.643214
H	-3.141608	-0.926195	-0.411221
H	-4.230900	2.708053	-0.519982
H	-4.356248	0.975110	-0.425813
H	-0.125624	0.361663	2.351461
H	-3.789849	1.059100	2.032527
H	-5.163031	2.082429	1.665298
H	-3.575852	2.802792	1.913166
H	2.743043	1.011082	-1.589705
H	2.297928	0.494482	2.642883
H	-0.068509	-2.395082	-1.726489
H	-0.576737	-4.005715	2.058319

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	C11	1.736765
Cl2	C17	1.728222
N3	C8	1.442896
N3	C16	1.333665
N3	N4	1.332370
N4	C18	1.309586
N5	C18	1.346479
N5	C16	1.312057
C6	C7	1.535631
C6	C8	1.533805
C6	C9	1.512384
C6	H19	1.092820
C7	C10	1.528969
C7	H20	1.093550
C7	H21	1.090929
C8	H23	1.089307
C8	H22	1.088053
C9	C12	1.394888
C9	C11	1.394249
C10	C13	1.522103
C10	H25	1.093970
C10	H24	1.092938
C11	C14	1.387452
C12	C15	1.383754
C12	H26	1.082630
C13	H29	1.092217
C13	H27	1.091414
C13	H28	1.090733
C14	C17	1.383153
C14	H30	1.081244
C15	C17	1.383494
C15	H31	1.081245
C16	H32	1.079117
C18	H33	1.079113

Solvation input


CPCM Dielectric	-0.01892809Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1589.16311430	Eh
Nuclear Repulsion	1576.26042375	Eh
Electronic Energy	-3165.42353805	Eh
One Electron Energy	-5309.35816610	Eh
Two Electron Energy	2143.93462805	Eh
Potential Energy	-3174.05724137	Eh
Kinetic Energy	1584.89412706	Eh
Virial Ratio	2.00269355
Dispersion correction	-0.017931140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.44341	31.15766	-1.28576
y	5.31606	-4.06290	1.25315
z	8.09773	-8.38019	-0.28247
μ [Debye]			4.61975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1631143	Eh
Final Single Point Energy	-1589.18104544
CPCM Dielectric	-0.01892809	Eh
Nuclear Repulsion	1576.26042375	Eh
Dispersion correction	-0.017931140	Eh

Report data

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