penconazole_CONF19_water

Title:	penconazole_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466753
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_CONF19_water
Cl	-0.415192	-0.377540	3.040676
Cl	-4.466344	0.855705	-0.217647
N	1.916235	1.118804	-0.460313
N	2.618677	0.997125	-1.601667
N	1.139597	2.586860	-1.768163
C	1.211945	-1.064098	0.503490
C	1.703073	-2.028293	-0.580638
C	2.086209	0.193256	0.647467
C	-0.229477	-0.645348	0.338834
C	3.018027	-2.712539	-0.226089
C	-1.030317	-0.281712	1.421317
C	-0.798440	-0.515849	-0.927374
C	3.483267	-3.660618	-1.320271
C	-2.330872	0.172994	1.268033
C	-2.091034	-0.056392	-1.117770
C	1.012323	2.067597	-0.554371
C	-2.848708	0.281494	-0.010624
C	2.132795	1.904487	-2.387316
H	1.318583	-1.580337	1.461587
H	0.937715	-2.796662	-0.724510
H	1.806716	-1.521080	-1.543668
H	3.142942	-0.055678	0.702609
H	1.831899	0.739611	1.554126
H	3.799920	-1.970927	-0.042692
H	2.892888	-3.263068	0.710818
H	-0.216501	-0.773716	-1.802560
H	3.680661	-3.125464	-2.250688
H	2.732236	-4.423889	-1.531862
H	4.402251	-4.173759	-1.035422
H	-2.924667	0.439525	2.131435
H	-2.493142	0.035120	-2.117141
H	0.319108	2.380911	0.209702
H	2.464821	2.107435	-3.391242
H	0.597569	3.356019	-2.146556

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	1.734902
Cl2	C17	1.728966
N3	C8	1.453515
N3	N4	1.345704
N3	C16	1.313816
N4	C18	1.294848
N5	C16	1.326320
N5	H34	1.014190
N5	C18	1.354779
C6	H19	1.093537
C6	C9	1.510020
C6	C8	1.538183
C6	C7	1.531735
C7	H21	1.093359
C7	C10	1.524140
C7	H20	1.094012
C8	H22	1.087057
C8	H23	1.088673
C9	C11	1.394756
C9	C12	1.394192
C10	H24	1.093151
C10	H25	1.093863
C10	C13	1.520703
C11	C14	1.386253
C12	H26	1.082173
C12	C15	1.384973
C13	H27	1.091343
C13	H28	1.091513
C13	H29	1.090406
C14	C17	1.383796
C14	H30	1.081247
C15	H31	1.081114
C15	C17	1.383477
C16	H32	1.078202
C18	H33	1.076706

Solvation input


CPCM Dielectric	-0.11358451Eh
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	-1589.61004053	Eh
Nuclear Repulsion	1589.78029526	Eh
Electronic Energy	-3179.39033579	Eh
One Electron Energy	-5315.85462400	Eh
Two Electron Energy	2136.46428821	Eh
Potential Energy	-3174.82790343	Eh
Kinetic Energy	1585.21786290	Eh
Virial Ratio	2.00277071

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.59992	-27.09190	2.50802
y	-13.98583	17.79217	3.80634
z	-13.06981	10.69701	-2.37280
μ [Debye]			13.06211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61004053	Eh
Dispersion correction	-0.01847684	Eh
Final Single Point Energy	-1589.62851737	Eh
CPCM Dielectric	-0.11358451	Eh
Nuclear Repulsion	1589.78029526	Eh

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