penconazole_CONF14_water

Title:	penconazole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435277
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF14_water
Cl	0.073426	-0.634142	2.222283
Cl	4.429850	1.276522	-0.205712
N	-1.296277	-1.861654	-0.725178
N	-1.905481	-2.675388	0.140974
N	0.159173	-3.426421	-0.319697
C	-1.560722	0.537973	-0.164048
C	-2.328401	1.804583	-0.567025
C	-1.886904	-0.606452	-1.132177
C	-0.067599	0.746644	-0.121750
C	-3.795938	1.769733	-0.154830
C	0.749427	0.245705	0.889188
C	0.571582	1.411569	-1.167826
C	-4.531917	3.043319	-0.538799
C	2.128212	0.406708	0.880848
C	1.943374	1.583862	-1.212729
C	-0.068266	-2.313562	-0.974899
C	2.711814	1.076914	-0.177804
C	-0.995922	-3.590815	0.348281
H	-1.907845	0.244398	0.828925
H	-1.853298	2.670567	-0.098978
H	-2.256836	1.962507	-1.648120
H	-1.523209	-0.370939	-2.132868
H	-2.962160	-0.759969	-1.203837
H	-4.301225	0.911991	-0.606717
H	-3.858294	1.625107	0.927591
H	-0.018667	1.807367	-1.984279
H	-4.071349	3.920244	-0.080218
H	-5.572766	3.011575	-0.215129
H	-4.528006	3.196152	-1.619308
H	2.730890	0.009732	1.685398
H	2.399968	2.103887	-2.042789
H	0.611047	-1.822370	-1.653599
H	-1.180126	-4.425351	1.006142

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.734431
Cl2	C17	1.729818
N3	C16	1.332138
N3	C8	1.445690
N3	N4	1.335482
N4	C18	1.307012
N5	C16	1.311287
N5	C18	1.344420
C6	H19	1.092097
C6	C8	1.534072
C6	C7	1.534934
C6	C9	1.508227
C7	C10	1.524724
C7	H21	1.094910
C7	H20	1.093032
C8	H22	1.090469
C8	H23	1.088521
C9	C12	1.394616
C9	C11	1.393006
C10	C13	1.520236
C10	H25	1.093819
C10	H24	1.093269
C11	C14	1.388179
C12	C15	1.383298
C12	H26	1.082426
C13	H27	1.091520
C13	H28	1.090475
C13	H29	1.091271
C14	C17	1.382213
C14	H30	1.080792
C15	H31	1.080696
C15	C17	1.385123
C16	H32	1.078596
C18	H33	1.078500

Solvation input


CPCM Dielectric	-0.02504172Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1589.15709877	Eh
Nuclear Repulsion	1572.82041634	Eh
Electronic Energy	-3161.97751511	Eh
One Electron Energy	-5302.48242557	Eh
Two Electron Energy	2140.50491046	Eh
Potential Energy	-3174.08081219	Eh
Kinetic Energy	1584.92371342	Eh
Virial Ratio	2.00267103
Dispersion correction	-0.017636540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.71884	31.72708	-0.99176
y	12.35264	-10.42021	1.93243
z	-11.03338	9.55653	-1.47685
μ [Debye]			6.67626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15709877	Eh
Final Single Point Energy	-1589.17473531
CPCM Dielectric	-0.02504172	Eh
Nuclear Repulsion	1572.82041634	Eh
Dispersion correction	-0.017636540	Eh

Report data

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