penconazole_CONF11_octanol

Title:	penconazole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207517
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_CONF11_octanol
Cl	0.032761	-0.224913	2.492790
Cl	4.385310	1.002343	-0.342961
N	-1.288293	-1.817912	-0.659014
N	-0.232750	-2.139396	-1.408762
N	-0.460763	-3.591033	0.279420
C	-1.627916	0.559425	-0.039072
C	-2.347008	1.846607	-0.459630
C	-2.061493	-0.623558	-0.916961
C	-0.126085	0.701011	-0.070137
C	-3.849441	1.828334	-0.196058
C	0.698451	0.353564	0.996762
C	0.509150	1.146134	-1.228333
C	-4.507859	3.154111	-0.545431
C	2.082053	0.443167	0.928574
C	1.883981	1.250015	-1.331075
C	-1.406935	-2.685102	0.348564
C	2.662025	0.891749	-0.242683
C	0.229530	-3.208242	-0.812344
H	-1.938439	0.337226	0.983824
H	-1.904339	2.681553	0.090691
H	-2.167590	2.050488	-1.519991
H	-1.945682	-0.388907	-1.974800
H	-3.111649	-0.857073	-0.746966
H	-4.331490	1.031890	-0.769323
H	-4.027741	1.597729	0.858615
H	-0.086945	1.416814	-2.090643
H	-4.073396	3.978145	0.024025
H	-5.577171	3.134636	-0.330476
H	-4.391582	3.389491	-1.605154
H	2.691651	0.164047	1.776798
H	2.338161	1.599390	-2.247909
H	-2.189273	-2.624614	1.088896
H	1.095673	-3.735383	-1.181652

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	1.736629
Cl2	C17	1.729739
N3	C8	1.445979
N3	C16	1.334656
N3	N4	1.334033
N4	C18	1.308376
N5	C18	1.347213
N5	C16	1.311767
C6	C8	1.535619
C6	C7	1.533232
C6	C9	1.508810
C6	H19	1.091839
C7	C10	1.525486
C7	H21	1.094588
C7	H20	1.093592
C8	H22	1.089723
C8	H23	1.089153
C9	C12	1.393943
C9	C11	1.392427
C10	C13	1.520941
C10	H25	1.094214
C10	H24	1.093310
C11	C14	1.388176
C12	C15	1.382573
C12	H26	1.082671
C13	H27	1.091820
C13	H29	1.091759
C13	H28	1.090877
C14	C17	1.381824
C14	H30	1.081204
C15	C17	1.385029
C15	H31	1.081169
C16	H32	1.078797
C18	H33	1.079106

Solvation input


CPCM Dielectric	-0.02214667Eh
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	-1589.16470313	Eh
Nuclear Repulsion	1571.64947815	Eh
Electronic Energy	-3160.81418128	Eh
One Electron Energy	-5300.45666572	Eh
Two Electron Energy	2139.64248444	Eh
Potential Energy	-3174.05612523	Eh
Kinetic Energy	1584.89142210	Eh
Virial Ratio	2.00269626
Dispersion correction	-0.017571060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.91381	31.95261	-1.96119
y	11.69158	-10.22714	1.46445
z	-10.09133	9.53726	-0.55407
μ [Debye]			6.37879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16470313	Eh
Final Single Point Energy	-1589.18227419
CPCM Dielectric	-0.02214667	Eh
Nuclear Repulsion	1571.64947815	Eh
Dispersion correction	-0.017571060	Eh

Report data

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