penconazole_CONF11_gas

Title:	penconazole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465672
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_CONF11_gas
Cl	-0.082279	0.222627	2.432345
Cl	3.947950	-1.540684	-0.596410
N	-2.368296	-0.843174	-0.596782
N	-2.322229	-1.339194	0.644895
N	-2.392377	-3.031209	-0.723881
C	-1.303549	1.392414	-0.190813
C	-1.294946	2.807938	-0.791292
C	-2.397169	0.586804	-0.906186
C	0.018531	0.667755	-0.260616
C	-0.599672	3.865423	0.062903
C	0.635836	0.092567	0.847096
C	0.670508	0.515502	-1.482646
C	0.903027	3.695637	0.240688
C	1.842143	-0.583535	0.763733
C	1.870801	-0.158278	-1.602817
C	-2.416175	-1.896193	-1.401134
C	2.456947	-0.707551	-0.471445
C	-2.320948	-2.664371	0.537529
H	-1.599602	1.508098	0.854975
H	-0.851562	2.785215	-1.791196
H	-2.334351	3.121578	-0.933662
H	-2.278669	0.643971	-1.988313
H	-3.388919	0.970170	-0.660434
H	-0.792807	4.831650	-0.407479
H	-1.085811	3.912859	1.041595
H	0.241319	0.956440	-2.374512
H	1.409878	3.565971	-0.716852
H	1.161950	2.845071	0.869426
H	1.326487	4.580160	0.714704
H	2.299796	-1.001190	1.649581
H	2.354927	-0.248269	-2.565019
H	-2.473868	-1.802097	-2.474802
H	-2.267075	-3.319738	1.393384
H	-2.121700	-0.756744	1.455151

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	1.745170
Cl2	C17	1.712547
N3	C8	1.463353
N3	C16	1.325943
N3	N4	1.337879
N4	C18	1.329520
N4	H34	1.017828
N5	C18	1.315609
N5	C16	1.321930
C6	C8	1.535178
C6	H19	1.093025
C6	C7	1.537647
C6	C9	1.509271
C7	H20	1.094036
C7	H21	1.094990
C7	C10	1.526869
C8	H23	1.091298
C8	H22	1.090096
C9	C12	1.393417
C9	C11	1.392456
C10	H24	1.091858
C10	C13	1.522675
C10	H25	1.093810
C11	C14	1.385366
C12	H26	1.083538
C12	C15	1.381710
C13	H28	1.088951
C13	H29	1.089216
C13	H27	1.091143
C14	H30	1.081022
C14	C17	1.385290
C15	C17	1.387541
C15	H31	1.080883
C16	H32	1.079326
C18	H33	1.079303

Total SCF energy

	Value	Units
Total Energy	-1589.50102342	Eh
Nuclear Repulsion	1620.52362643	Eh
Electronic Energy	-3210.02464984	Eh
One Electron Energy	-5377.21223888	Eh
Two Electron Energy	2167.18758903	Eh
Potential Energy	-3174.73244550	Eh
Kinetic Energy	1585.23142208	Eh
Virial Ratio	2.00269336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.16284	11.91548	-3.24736
y	23.17602	-23.43001	-0.25399
z	-7.76327	7.32849	-0.43479
μ [Debye]			8.35276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50102342	Eh
Dispersion correction	-0.01952572	Eh
Final Single Point Energy	-1589.52054914	Eh
Nuclear Repulsion	1620.52362643	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License