penconazole_CONF1_water

Title:	penconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207483
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF1_water
Cl	-0.226183	-0.284100	2.430445
Cl	4.084184	1.388248	-0.240087
N	-1.180482	-2.153978	-0.759131
N	-0.072013	-2.410007	-1.458308
N	-0.141489	-3.681218	0.389046
C	-1.827249	0.169269	-0.221767
C	-2.695597	1.332431	-0.703261
C	-2.065251	-1.061610	-1.103803
C	-0.356840	0.504016	-0.178505
C	-2.609792	2.560397	0.192935
C	0.444548	0.308824	0.942416
C	0.277600	0.985259	-1.322766
C	-3.520748	3.682684	-0.278814
C	1.807016	0.577158	0.939449
C	1.630945	1.263942	-1.362470
C	-1.199867	-2.908229	0.338867
C	2.387113	1.053595	-0.220675
C	0.510886	-3.328740	-0.733498
H	-2.163580	-0.085432	0.785059
H	-2.431186	1.603672	-1.729991
H	-3.733152	0.986502	-0.741675
H	-1.900256	-0.834745	-2.155829
H	-3.096307	-1.397596	-0.996107
H	-2.870783	2.278804	1.217185
H	-1.578614	2.922103	0.228999
H	-0.302948	1.145699	-2.222402
H	-4.566169	3.369192	-0.291308
H	-3.261740	4.004562	-1.289035
H	-3.446294	4.554563	0.372012
H	2.399518	0.415049	1.828775
H	2.085318	1.635828	-2.269856
H	-2.001842	-2.877006	1.058857
H	1.446606	-3.772758	-1.034523

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	1.736568
Cl2	C17	1.729861
N3	C8	1.447371
N3	N4	1.335329
N3	C16	1.332242
N4	C18	1.307360
N5	C18	1.345340
N5	C16	1.311562
C6	C8	1.532872
C6	C7	1.529317
C6	C9	1.508652
C6	H19	1.091645
C7	C10	1.522639
C7	H21	1.094378
C7	H20	1.094376
C8	H23	1.089753
C8	H22	1.088784
C9	C12	1.394074
C9	C11	1.391685
C10	C13	1.520499
C10	H24	1.093846
C10	H25	1.093371
C11	C14	1.388644
C12	C15	1.382311
C12	H26	1.082646
C13	H27	1.091484
C13	H28	1.091438
C13	H29	1.090546
C14	C17	1.381808
C14	H30	1.080851
C15	C17	1.385544
C15	H31	1.080788
C16	H32	1.078204
C18	H33	1.078582

Solvation input


CPCM Dielectric	-0.02565150Eh
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	-1589.15688313	Eh
Nuclear Repulsion	1586.50496877	Eh
Electronic Energy	-3175.66185190	Eh
One Electron Energy	-5330.20574031	Eh
Two Electron Energy	2154.54388841	Eh
Potential Energy	-3174.08338458	Eh
Kinetic Energy	1584.92650146	Eh
Virial Ratio	2.00266913
Dispersion correction	-0.018169246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.23399	27.09789	-2.13610
y	11.58120	-10.31444	1.26675
z	-9.74878	9.03952	-0.70926
μ [Debye]			6.56485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15688313	Eh
Final Single Point Energy	-1589.17505237
CPCM Dielectric	-0.0256515	Eh
Nuclear Repulsion	1586.50496877	Eh
Dispersion correction	-0.018169246	Eh

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