penconazole_CONF3_water

Title:	penconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465727
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_CONF3_water
Cl	0.348366	0.898138	2.076847
Cl	-4.450108	-0.169560	-0.009352
N	1.840540	1.475715	-0.957095
N	2.683453	2.149246	-0.155611
N	0.926307	3.347745	-0.613361
C	1.544882	-0.857438	-0.210227
C	2.001157	-2.285238	-0.514386
C	2.083822	0.082899	-1.293761
C	0.045962	-0.703817	-0.107883
C	1.553520	-3.297360	0.530996
C	-0.581109	0.070806	0.864966
C	-0.782906	-1.293164	-1.062788
C	2.105116	-4.686858	0.254107
C	-1.958260	0.241448	0.911113
C	-2.156998	-1.141740	-1.050272
C	0.769901	2.184786	-1.231177
C	-2.734737	-0.373645	-0.052147
C	2.110335	3.291877	0.041983
H	2.005642	-0.572562	0.737859
H	1.662427	-2.597483	-1.506718
H	3.093974	-2.277197	-0.559976
H	1.610798	-0.108690	-2.256208
H	3.158956	-0.034152	-1.411835
H	1.878411	-2.961216	1.520003
H	0.462054	-3.340752	0.566711
H	-0.341740	-1.891792	-1.849604
H	3.196521	-4.688645	0.253754
H	1.775607	-5.057431	-0.718304
H	1.775265	-5.403125	1.007111
H	-2.410646	0.847642	1.683470
H	-2.764055	-1.616795	-1.808258
H	-0.060298	1.892285	-1.853899
H	2.509695	4.098451	0.633197
H	0.279843	4.127703	-0.640630

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	1.736968
Cl2	C17	1.727999
N3	N4	1.344070
N3	C8	1.453433
N3	C16	1.313077
N4	C18	1.293489
N5	C16	1.326135
N5	H34	1.013407
N5	C18	1.354444
C6	C9	1.510243
C6	H19	1.091935
C6	C7	1.529481
C6	C8	1.532559
C7	C10	1.522364
C7	H21	1.093797
C7	H20	1.094056
C8	H23	1.087913
C8	H22	1.089386
C9	C12	1.395061
C9	C11	1.392729
C10	H24	1.093930
C10	C13	1.520405
C10	H25	1.092912
C11	C14	1.388450
C12	H26	1.082618
C12	C15	1.382467
C13	H27	1.091407
C13	H29	1.090346
C13	H28	1.091551
C14	H30	1.081046
C14	C17	1.381711
C15	H31	1.081082
C15	C17	1.385643
C16	H32	1.078225
C18	H33	1.076840

Solvation input


CPCM Dielectric	-0.11200309Eh
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	-1589.61208627	Eh
Nuclear Repulsion	1604.81737617	Eh
Electronic Energy	-3194.42946244	Eh
One Electron Energy	-5346.30438774	Eh
Two Electron Energy	2151.87492530	Eh
Potential Energy	-3174.85973040	Eh
Kinetic Energy	1585.24764412	Eh
Virial Ratio	2.00275316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.39736	-20.45108	1.94629
y	-19.24548	23.21701	3.97153
z	-8.94203	6.30155	-2.64048
μ [Debye]			13.09291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61208627	Eh
Dispersion correction	-0.01862708	Eh
Final Single Point Energy	-1589.63071335	Eh
CPCM Dielectric	-0.11200309	Eh
Nuclear Repulsion	1604.81737617	Eh

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