penconazole_CONF25_octanol

Title:	penconazole_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435298
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF25_octanol
Cl	0.455926	0.242399	2.620142
Cl	4.027106	3.207009	-0.020939
N	-1.329606	-2.811174	-0.866159
N	-2.331684	-2.932067	-1.738665
N	-2.505409	-4.480932	-0.131798
C	-0.738724	-0.499273	-0.180445
C	-1.960717	0.211769	-0.770191
C	-0.341044	-1.760189	-0.963179
C	0.453871	0.423647	-0.100849
C	-2.441871	1.378217	0.083671
C	1.056472	0.809713	1.094243
C	1.007217	0.939234	-1.272858
C	-3.666660	2.060082	-0.505930
C	2.150895	1.662961	1.132970
C	2.099466	1.787957	-1.270942
C	-1.448185	-3.736877	0.087518
C	2.663562	2.144251	-0.057259
C	-3.009338	-3.944511	-1.259295
H	-0.999904	-0.822687	0.829622
H	-1.734385	0.558820	-1.784221
H	-2.775882	-0.508601	-0.873694
H	0.597035	-2.158901	-0.576702
H	-0.192402	-1.547461	-2.021397
H	-2.673433	1.016004	1.089774
H	-1.641480	2.114180	0.202110
H	0.569151	0.675714	-2.227582
H	-3.454339	2.477329	-1.492383
H	-4.009186	2.879007	0.128323
H	-4.499036	1.362184	-0.617160
H	2.591425	1.945490	2.078950
H	2.498590	2.164717	-2.202340
H	-0.746165	-3.835983	0.901259
H	-3.899052	-4.314312	-1.745198

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	1.735185
Cl2	C17	1.729169
N3	C16	1.334349
N3	N4	1.334182
N3	C8	1.446111
N4	C18	1.309219
N5	C16	1.311274
N5	C18	1.346455
C6	H19	1.092267
C6	C9	1.510099
C6	C8	1.536467
C6	C7	1.531877
C7	H20	1.095412
C7	H21	1.092767
C7	C10	1.523545
C8	H23	1.089575
C8	H22	1.090105
C9	C11	1.392990
C9	C12	1.394857
C10	H24	1.094103
C10	H25	1.093753
C10	C13	1.520749
C11	C14	1.388270
C12	C15	1.383236
C12	H26	1.082979
C13	H27	1.091909
C13	H29	1.091917
C13	H28	1.090981
C14	C17	1.382430
C14	H30	1.081095
C15	C17	1.384982
C15	H31	1.081088
C16	H32	1.079272
C18	H33	1.079095

Solvation input


CPCM Dielectric	-0.02011805Eh
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	-1589.16681166	Eh
Nuclear Repulsion	1517.50694400	Eh
Electronic Energy	-3106.67375567	Eh
One Electron Energy	-5191.40830927	Eh
Two Electron Energy	2084.73455361	Eh
Potential Energy	-3174.04806418	Eh
Kinetic Energy	1584.88125251	Eh
Virial Ratio	2.00270403
Dispersion correction	-0.016256399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.23639	25.99831	0.76192
y	-2.75819	3.47032	0.71213
z	-11.20452	10.79563	-0.40889
μ [Debye]			2.84731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16681166	Eh
Final Single Point Energy	-1589.18306806
CPCM Dielectric	-0.02011805	Eh
Nuclear Repulsion	1517.506944	Eh
Dispersion correction	-0.016256399	Eh

Report data

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