penconazole_CONF6_water

Title:	penconazole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466762
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_CONF6_water
Cl	0.141990	0.951798	2.065793
Cl	-4.650720	0.237318	-0.179302
N	1.860925	1.165301	-0.832040
N	2.755652	1.753181	-0.019323
N	1.209168	3.161997	-0.616829
C	1.237332	-1.087934	-0.024937
C	1.532175	-2.577352	-0.246739
C	1.931556	-0.258862	-1.112410
C	-0.237744	-0.767098	-0.016593
C	2.935850	-2.977660	0.194137
C	-0.818375	0.140080	0.867548
C	-1.083672	-1.339860	-0.966434
C	3.201523	-4.460323	-0.014221
C	-2.169916	0.454995	0.832921
C	-2.433537	-1.046453	-1.031990
C	0.915858	2.002662	-1.190672
C	-2.966145	-0.147004	-0.122758
C	2.343504	2.973470	0.098999
H	1.670333	-0.813476	0.939457
H	0.804806	-3.163674	0.320063
H	1.387624	-2.841828	-1.298855
H	1.467390	-0.424044	-2.083610
H	2.986240	-0.510013	-1.194111
H	3.687800	-2.399817	-0.349215
H	3.062144	-2.726025	1.250726
H	-0.675338	-2.037575	-1.686187
H	4.199088	-4.735164	0.329852
H	3.131064	-4.732266	-1.068789
H	2.483506	-5.073641	0.533085
H	-2.587262	1.160517	1.537674
H	-3.055953	-1.511615	-1.783383
H	0.080485	1.798623	-1.840726
H	2.825907	3.745598	0.673798
H	0.678283	4.020665	-0.703776

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	1.736945
Cl2	C17	1.728784
N3	N4	1.344116
N3	C8	1.453216
N3	C16	1.312609
N4	C18	1.293434
N5	C16	1.326418
N5	H34	1.013267
N5	C18	1.354500
C6	C9	1.509588
C6	H19	1.092187
C6	C7	1.534436
C6	C8	1.533592
C7	H21	1.094436
C7	C10	1.524769
C7	H20	1.092751
C8	H23	1.087249
C8	H22	1.089020
C9	C11	1.393488
C9	C12	1.394937
C10	H25	1.093458
C10	C13	1.520620
C10	H24	1.092961
C11	C14	1.388176
C12	H26	1.082399
C12	C15	1.382939
C13	H28	1.091344
C13	H27	1.090440
C13	H29	1.091445
C14	H30	1.081025
C14	C17	1.381921
C15	C17	1.385418
C15	H31	1.080911
C16	H32	1.077984
C18	H33	1.076702

Solvation input


CPCM Dielectric	-0.11198040Eh
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	-1589.61126422	Eh
Nuclear Repulsion	1592.66682462	Eh
Electronic Energy	-3182.27808884	Eh
One Electron Energy	-5321.99088572	Eh
Two Electron Energy	2139.71279689	Eh
Potential Energy	-3174.85100571	Eh
Kinetic Energy	1585.23974149	Eh
Virial Ratio	2.00275764

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.99981	-24.70863	2.29118
y	-20.45630	24.01638	3.56008
z	-8.87052	6.33914	-2.53139
μ [Debye]			12.53793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61126422	Eh
Dispersion correction	-0.01807432	Eh
Final Single Point Energy	-1589.62933854	Eh
CPCM Dielectric	-0.1119804	Eh
Nuclear Repulsion	1592.66682462	Eh

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