penconazole_CONF10_water

Title:	penconazole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465720
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_CONF10_water
Cl	0.470573	0.669299	2.091147
Cl	-4.356962	-0.296612	0.020738
N	1.802965	1.519103	-1.001278
N	2.635645	2.187888	-0.184434
N	0.800414	3.310438	-0.505875
C	1.643437	-0.856157	-0.364255
C	2.155385	-2.248423	-0.747292
C	2.107135	0.160084	-1.417388
C	0.144151	-0.746074	-0.214953
C	2.119087	-3.273860	0.382017
C	-0.473202	-0.064032	0.830839
C	-0.696328	-1.260165	-1.202004
C	0.735119	-3.707046	0.843653
C	-1.851130	0.079205	0.919648
C	-2.071982	-1.134286	-1.148113
C	0.685596	2.181817	-1.192808
C	-2.639878	-0.465773	-0.075660
C	2.008276	3.280851	0.106056
H	2.126449	-0.590628	0.578606
H	1.623233	-2.631882	-1.621594
H	3.196475	-2.133631	-1.060165
H	1.620943	-0.008519	-2.377296
H	3.183217	0.106372	-1.564894
H	2.665525	-4.156351	0.040921
H	2.683113	-2.883844	1.234177
H	-0.264611	-1.777449	-2.049047
H	0.125611	-4.055560	0.007576
H	0.188659	-2.903958	1.337513
H	0.811402	-4.528731	1.557169
H	-2.295768	0.610463	1.749586
H	-2.687693	-1.551024	-1.932996
H	-0.149578	1.882887	-1.805551
H	2.383013	4.069491	0.736379
H	0.108782	4.049232	-0.453848

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	1.736912
Cl2	C17	1.728087
N3	N4	1.344568
N3	C8	1.453478
N3	C16	1.313159
N4	C18	1.293269
N5	C18	1.354351
N5	H34	1.013350
N5	C16	1.326215
C6	H19	1.092151
C6	C7	1.532062
C6	C8	1.535204
C6	C9	1.510718
C7	H21	1.093131
C7	H20	1.092992
C7	C10	1.525837
C8	H23	1.087472
C8	H22	1.089143
C9	C12	1.394620
C9	C11	1.392834
C10	H24	1.092580
C10	H25	1.093807
C10	C13	1.521882
C11	C14	1.388196
C12	H26	1.082333
C12	C15	1.382452
C13	H28	1.089709
C13	H27	1.091781
C13	H29	1.090913
C14	C17	1.381942
C14	H30	1.081081
C15	C17	1.385486
C15	H31	1.081116
C16	H32	1.078114
C18	H33	1.076888

Solvation input


CPCM Dielectric	-0.11192037Eh
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	-1589.60888072	Eh
Nuclear Repulsion	1627.70194348	Eh
Electronic Energy	-3217.31082420	Eh
One Electron Energy	-5391.97114768	Eh
Two Electron Energy	2174.66032348	Eh
Potential Energy	-3174.85896681	Eh
Kinetic Energy	1585.25008609	Eh
Virial Ratio	2.00274959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.72637	-17.91528	1.81109
y	-15.86376	19.83960	3.97584
z	-8.38417	5.81041	-2.57376
μ [Debye]			12.88859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.60888072	Eh
Dispersion correction	-0.01992634	Eh
Final Single Point Energy	-1589.62880706	Eh
CPCM Dielectric	-0.11192037	Eh
Nuclear Repulsion	1627.70194348	Eh

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