penconazole_CONF37_octanol

Title:	penconazole_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207496
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_CONF37_octanol
Cl	0.650484	0.205787	2.583543
Cl	3.940929	3.308171	-0.257714
N	-1.368256	-2.804632	-0.840537
N	-1.450280	-3.507559	0.289390
N	-3.050568	-4.141386	-1.141782
C	-0.720665	-0.529779	-0.135079
C	-2.002328	0.169079	-0.600660
C	-0.384578	-1.756567	-0.993150
C	0.455693	0.415819	-0.129404
C	-2.416424	1.337322	0.284989
C	1.128885	0.805464	1.026054
C	0.911886	0.960865	-1.329536
C	-3.712485	1.982049	-0.181721
C	2.198566	1.690031	1.001017
C	1.975970	1.842444	-1.391497
C	-2.328074	-3.188590	-1.683458
C	2.611918	2.201438	-0.214807
C	-2.470332	-4.296073	0.062749
H	-0.887026	-0.892737	0.880927
H	-1.882697	0.512297	-1.634217
H	-2.816954	-0.561332	-0.615521
H	0.586146	-2.165283	-0.712829
H	-0.342950	-1.503028	-2.052696
H	-2.531444	0.987010	1.314829
H	-1.625383	2.092017	0.304363
H	0.418384	0.696514	-2.256350
H	-4.001082	2.808591	0.469019
H	-4.536519	1.265914	-0.186840
H	-3.616750	2.380548	-1.193734
H	2.695515	1.973795	1.918037
H	2.297182	2.241667	-2.343246
H	-2.454110	-2.755720	-2.663243
H	-2.804600	-5.014061	0.795404

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	1.736160
Cl2	C17	1.730020
N3	C8	1.445460
N3	C16	1.333863
N3	N4	1.333255
N4	C18	1.309056
N5	C18	1.345919
N5	C16	1.312719
C6	C8	1.534356
C6	C7	1.532262
C6	C9	1.509306
C6	H19	1.091642
C7	C10	1.523365
C7	H20	1.095605
C7	H21	1.094229
C8	H23	1.090253
C8	H22	1.089924
C9	C12	1.394813
C9	C11	1.392873
C10	C13	1.520942
C10	H24	1.093855
C10	H25	1.093474
C11	C14	1.388273
C12	C15	1.383219
C12	H26	1.082779
C13	H29	1.091850
C13	H28	1.091745
C13	H27	1.090836
C14	C17	1.382254
C14	H30	1.080928
C15	C17	1.384885
C15	H31	1.080917
C16	H32	1.078536
C18	H33	1.078900

Solvation input


CPCM Dielectric	-0.02168545Eh
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	-1589.16773777	Eh
Nuclear Repulsion	1518.88464780	Eh
Electronic Energy	-3108.05238557	Eh
One Electron Energy	-5194.32177353	Eh
Two Electron Energy	2086.26938796	Eh
Potential Energy	-3174.04786051	Eh
Kinetic Energy	1584.88012274	Eh
Virial Ratio	2.00270532
Dispersion correction	-0.016325199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.44095	26.70137	0.26042
y	-2.82995	3.83337	1.00343
z	-10.58370	9.19766	-1.38604
μ [Debye]			4.39943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16773777	Eh
Final Single Point Energy	-1589.18406297
CPCM Dielectric	-0.02168545	Eh
Nuclear Repulsion	1518.8846478	Eh
Dispersion correction	-0.016325199	Eh

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