penconazole_CONF30_water

Title:	penconazole_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465696
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_CONF30_water
Cl	0.331928	-0.626956	-2.166385
Cl	-4.227107	-1.901662	0.312158
N	2.272101	-0.477505	0.608673
N	1.592182	-1.605944	0.831830
N	3.253575	-2.101440	-0.483280
C	0.789147	1.450511	0.113352
C	0.536885	2.909788	0.516905
C	1.835589	0.839605	1.050646
C	-0.468446	0.615039	0.123226
C	1.649953	3.856778	0.083257
C	-0.764511	-0.334943	-0.851962
C	-1.379797	0.738669	1.172197
C	1.353077	5.295956	0.474393
C	-1.914718	-1.110510	-0.812002
C	-2.532220	-0.021898	1.246968
C	3.263061	-0.807777	-0.203131
C	-2.790984	-0.941944	0.244016
C	2.202454	-2.570471	0.167707
H	1.210766	1.458298	-0.894357
H	-0.400451	3.236097	0.059406
H	0.393569	2.983725	1.599361
H	1.455595	0.745175	2.068154
H	2.736645	1.447533	1.084132
H	2.604409	3.555500	0.522711
H	1.775603	3.787847	-1.000783
H	-1.183511	1.452476	1.961511
H	0.415628	5.640467	0.034427
H	2.141966	5.969146	0.137689
H	1.268504	5.403044	1.557168
H	-2.114882	-1.834536	-1.589419
H	-3.215359	0.104817	2.075197
H	3.972659	-0.079002	-0.561116
H	1.861024	-3.592525	0.189723
H	0.780140	-1.641116	1.442784

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	1.736421
Cl2	C17	1.728627
N3	C8	1.456249
N3	N4	1.336212
N3	C16	1.322916
N4	C18	1.320532
N4	H34	1.016816
N5	C16	1.323683
N5	C18	1.322358
C6	H19	1.092383
C6	C7	1.534920
C6	C9	1.509851
C6	C8	1.531916
C7	H21	1.094403
C7	H20	1.092878
C7	C10	1.524389
C8	H23	1.087474
C8	H22	1.090245
C9	C12	1.395057
C9	C11	1.393238
C10	C13	1.520643
C10	H25	1.093473
C10	H24	1.093103
C11	C14	1.387832
C12	H26	1.082158
C12	C15	1.382798
C13	H29	1.091340
C13	H28	1.090367
C13	H27	1.091361
C14	C17	1.382545
C14	H30	1.081044
C15	H31	1.081064
C15	C17	1.385408
C16	H32	1.078330
C18	H33	1.077800

Solvation input


CPCM Dielectric	-0.11661270Eh
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	-1589.59941889	Eh
Nuclear Repulsion	1595.12841402	Eh
Electronic Energy	-3184.72783290	Eh
One Electron Energy	-5325.40685993	Eh
Two Electron Energy	2140.67902703	Eh
Potential Energy	-3174.82537151	Eh
Kinetic Energy	1585.22595262	Eh
Virial Ratio	2.00275889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.26146	-15.14152	3.11994
y	30.24882	-30.43844	-0.18962
z	10.80071	-8.21518	2.58553
μ [Debye]			10.31073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59941889	Eh
Dispersion correction	-0.01844212	Eh
Final Single Point Energy	-1589.617861	Eh
CPCM Dielectric	-0.1166127	Eh
Nuclear Repulsion	1595.12841402	Eh

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