penconazole_CONF32_octanol

Title:	penconazole_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207498
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_CONF32_octanol
Cl	-0.156961	0.852665	-2.482739
Cl	4.025826	1.353086	0.779122
N	-1.235712	-2.279055	-0.146817
N	-0.058336	-2.532622	-0.718435
N	-0.345624	-3.828876	1.083677
C	-1.851839	0.102408	0.121701
C	-2.767530	1.195677	-0.443654
C	-2.091387	-1.216795	-0.623587
C	-0.384478	0.457079	0.213994
C	-2.599653	2.564972	0.205700
C	0.444594	0.786228	-0.857114
C	0.221545	0.416249	1.468689
C	-2.902553	2.588407	1.696559
C	1.792972	1.066244	-0.695654
C	1.564890	0.685294	1.668136
C	-1.391198	-3.050981	0.930290
C	2.342883	1.011579	0.572729
C	0.438120	-3.469422	0.048858
H	-2.175585	-0.076214	1.151523
H	-2.630584	1.289522	-1.521501
H	-3.799784	0.859024	-0.302006
H	-1.924402	-1.120445	-1.693894
H	-3.128177	-1.522352	-0.482526
H	-1.587848	2.940582	0.027782
H	-3.268951	3.262349	-0.304284
H	-0.380922	0.154341	2.329556
H	-3.899267	2.192888	1.905541
H	-2.865629	3.606137	2.087689
H	-2.188474	2.000644	2.276103
H	2.404462	1.317000	-1.551381
H	1.989394	0.636624	2.661253
H	-2.270496	-3.018903	1.555196
H	1.401099	-3.915033	-0.148216

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	1.734629
Cl2	C17	1.729602
N3	C8	1.444952
N3	C16	1.334243
N3	N4	1.333138
N4	C18	1.308740
N5	C18	1.346964
N5	C16	1.312202
C6	C7	1.534064
C6	C8	1.533993
C6	C9	1.512434
C6	H19	1.094189
C7	C10	1.524733
C7	H21	1.094965
C7	H20	1.090557
C8	H23	1.090044
C8	H22	1.087531
C9	C12	1.393984
C9	C11	1.393905
C10	C13	1.521499
C10	H24	1.093841
C10	H25	1.092876
C11	C14	1.386579
C12	C15	1.384464
C12	H26	1.082892
C13	H27	1.092496
C13	H29	1.091442
C13	H28	1.090926
C14	C17	1.383541
C14	H30	1.081234
C15	C17	1.382625
C15	H31	1.081135
C16	H32	1.079213
C18	H33	1.079229

Solvation input


CPCM Dielectric	-0.02191837Eh
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	-1589.16334071	Eh
Nuclear Repulsion	1591.46420127	Eh
Electronic Energy	-3180.62754198	Eh
One Electron Energy	-5340.16426121	Eh
Two Electron Energy	2159.53671923	Eh
Potential Energy	-3174.05831566	Eh
Kinetic Energy	1584.89497495	Eh
Virial Ratio	2.00269315
Dispersion correction	-0.018523896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.15933	26.10704	-2.05229
y	4.92448	-4.01668	0.90779
z	9.68658	-9.19532	0.49126
μ [Debye]			5.83913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16334071	Eh
Final Single Point Energy	-1589.1818646
CPCM Dielectric	-0.02191837	Eh
Nuclear Repulsion	1591.46420127	Eh
Dispersion correction	-0.018523896	Eh

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