penconazole_CONF31_water

Title:	penconazole_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466727
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_CONF31_water
Cl	0.136806	-0.349341	-2.132431
Cl	-4.118318	-2.045491	0.612853
N	2.239480	-0.442888	0.528177
N	3.055296	-0.599855	-0.518019
N	2.228331	-2.555439	-0.045773
C	0.741430	1.522828	0.288242
C	0.494175	2.924284	0.868468
C	1.877918	0.856559	1.074455
C	-0.485517	0.644138	0.328882
C	1.522602	3.969189	0.440580
C	-0.833510	-0.232017	-0.696905
C	-1.305703	0.639215	1.456974
C	1.435882	4.345940	-1.031365
C	-1.946788	-1.057843	-0.628751
C	-2.419297	-0.174191	1.561614
C	1.743025	-1.643048	0.783194
C	-2.731402	-1.018161	0.508408
C	3.035285	-1.878294	-0.844918
H	1.064625	1.637660	-0.748353
H	-0.497564	3.260685	0.556207
H	0.468565	2.867641	1.960030
H	1.583846	0.678095	2.107793
H	2.777230	1.469575	1.081852
H	1.359766	4.863910	1.045581
H	2.536014	3.633370	0.677222
H	-1.067231	1.291152	2.286996
H	1.645617	3.501302	-1.689295
H	2.153015	5.129912	-1.276893
H	0.441195	4.720032	-1.281465
H	-2.190154	-1.719049	-1.448654
H	-3.030591	-0.147670	2.452598
H	1.046909	-1.816659	1.588535
H	3.623571	-2.276282	-1.655698
H	3.566792	0.181022	-0.920729

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	1.736667
Cl2	C17	1.729119
N3	C8	1.455235
N3	C16	1.323588
N3	N4	1.335934
N4	H34	1.016648
N4	C18	1.319723
N5	C16	1.324827
N5	C18	1.322245
C6	H19	1.091866
C6	C7	1.536840
C6	C9	1.509684
C6	C8	1.534161
C7	H21	1.093331
C7	H20	1.092803
C7	C10	1.527278
C8	H23	1.088396
C8	H22	1.089089
C9	C12	1.394748
C9	C11	1.393193
C10	H25	1.093516
C10	H24	1.092276
C10	C13	1.521869
C11	C14	1.387812
C12	H26	1.082048
C12	C15	1.382993
C13	H27	1.090997
C13	H28	1.090493
C13	H29	1.091740
C14	C17	1.382145
C14	H30	1.081046
C15	H31	1.080850
C15	C17	1.385257
C16	H32	1.078560
C18	H33	1.077886

Solvation input


CPCM Dielectric	-0.11854900Eh
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	-1589.59929458	Eh
Nuclear Repulsion	1608.43541259	Eh
Electronic Energy	-3198.03470718	Eh
One Electron Energy	-5352.59220866	Eh
Two Electron Energy	2154.55750148	Eh
Potential Energy	-3174.81735910	Eh
Kinetic Energy	1585.21806452	Eh
Virial Ratio	2.00276380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.19666	-14.95842	5.23823
y	28.82326	-27.65174	1.17152
z	6.49304	-5.61272	0.88031
μ [Debye]			13.82572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59929458	Eh
Dispersion correction	-0.01889362	Eh
Final Single Point Energy	-1589.6181882	Eh
CPCM Dielectric	-0.118549	Eh
Nuclear Repulsion	1608.43541259	Eh

Report data

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