penconazole_CONF8_water

Title:	penconazole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465733
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF8_water
Cl	0.219467	0.667722	2.039338
Cl	-4.662867	0.248185	-0.088280
N	1.867148	1.159960	-0.853260
N	2.794330	1.632460	-0.001868
N	1.264710	3.131657	-0.391603
C	1.207432	-1.155988	-0.287955
C	1.460315	-2.615550	-0.693837
C	1.893862	-0.225425	-1.294421
C	-0.260477	-0.814237	-0.197617
C	2.863357	-3.120361	-0.362480
C	-0.796002	0.000727	0.797650
C	-1.149876	-1.275422	-1.168334
C	3.141887	-3.224789	1.129854
C	-2.143113	0.331690	0.848303
C	-2.497028	-0.963282	-1.151018
C	0.931691	2.051871	-1.086637
C	-2.983258	-0.158601	-0.133637
C	2.411187	2.838755	0.268028
H	1.667786	-0.992371	0.687848
H	0.730625	-3.250086	-0.184503
H	1.277142	-2.736618	-1.764926
H	1.401802	-0.269444	-2.264834
H	2.939600	-0.490503	-1.431744
H	2.976864	-4.108175	-0.814812
H	3.620934	-2.490268	-0.836500
H	-0.779586	-1.899167	-1.971460
H	4.123123	-3.663239	1.314437
H	2.401055	-3.856124	1.624274
H	3.128144	-2.252476	1.624488
H	-2.523466	0.963774	1.638735
H	-3.153311	-1.342688	-1.921799
H	0.076301	1.939773	-1.733144
H	2.924066	3.529675	0.915346
H	0.752364	4.006635	-0.370457

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.737196
Cl2	C17	1.728762
N3	N4	1.344541
N3	C8	1.454176
N3	C16	1.313412
N4	C18	1.294137
N5	C16	1.326617
N5	H34	1.014166
N5	C18	1.354738
C6	C9	1.509871
C6	H19	1.091278
C6	C7	1.535907
C6	C8	1.533006
C7	H21	1.093362
C7	C10	1.527468
C7	H20	1.092934
C8	H23	1.087516
C8	H22	1.088927
C9	C11	1.393381
C9	C12	1.394996
C10	C13	1.521691
C10	H24	1.092367
C10	H25	1.093451
C11	C14	1.388096
C12	H26	1.082212
C12	C15	1.382950
C13	H29	1.090983
C13	H27	1.090474
C13	H28	1.091727
C14	H30	1.081194
C14	C17	1.382185
C15	H31	1.081092
C15	C17	1.385278
C16	H32	1.078067
C18	H33	1.076771

Solvation input


CPCM Dielectric	-0.11205393Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1589.61037490	Eh
Nuclear Repulsion	1605.78554481	Eh
Electronic Energy	-3195.39591970	Eh
One Electron Energy	-5348.22270881	Eh
Two Electron Energy	2152.82678910	Eh
Potential Energy	-3174.83652396	Eh
Kinetic Energy	1585.22614906	Eh
Virial Ratio	2.00276568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.39064	-24.07753	2.31312
y	-16.99086	20.61619	3.62533
z	-8.04158	5.64414	-2.39744
μ [Debye]			12.51465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.6103749	Eh
Dispersion correction	-0.01860461	Eh
Final Single Point Energy	-1589.62897951	Eh
CPCM Dielectric	-0.11205393	Eh
Nuclear Repulsion	1605.78554481	Eh

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