propiconazole_RR_CONF61_gas

Title:	propiconazole_RR_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207360
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF61_gas
Cl	-0.872245	-0.825787	2.319686
Cl	2.026836	-4.212484	-0.591282
O	-1.875409	1.192069	0.412650
O	-0.582268	1.810653	-1.321675
N	1.633199	2.196219	0.558570
N	2.065168	3.113354	-0.312130
N	3.753319	1.778911	0.321389
C	-0.558349	1.224474	-0.052922
C	-2.750808	1.438011	-0.677340
C	-1.877203	2.314898	-1.564097
C	-3.217199	0.158004	-1.357730
C	0.247576	2.102520	0.924151
C	0.057043	-0.165487	-0.170936
C	-3.834888	-0.872097	-0.417368
C	-0.031210	-1.124870	0.835317
C	0.800005	-0.496542	-1.300855
C	-5.051675	-0.367300	0.345433
C	0.564644	-2.371514	0.710018
C	1.411721	-1.728701	-1.444575
C	2.654638	1.404212	0.921729
C	1.282944	-2.665794	-0.434536
C	3.338719	2.827488	-0.421407
H	-3.605958	1.990635	-0.280687
H	-2.098359	2.219422	-2.628264
H	-1.948262	3.373493	-1.288629
H	-2.381454	-0.298845	-1.896494
H	-3.951781	0.442559	-2.119197
H	0.174767	1.698089	1.933206
H	-0.171746	3.108348	0.934081
H	-3.080868	-1.223364	0.288414
H	-4.118056	-1.743230	-1.012363
H	0.908734	0.232541	-2.090354
H	-5.516398	-1.172600	0.913981
H	-4.791343	0.415723	1.057947
H	-5.809850	0.034501	-0.329576
H	0.468942	-3.100129	1.502330
H	1.986589	-1.952852	-2.331696
H	2.548216	0.583806	1.615428
H	3.997007	3.400584	-1.055319

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	C15	1.732092
Cl2	C21	1.723425
O3	C9	1.419468
O3	C8	1.397303
O4	C10	1.410634
O4	C8	1.397824
N5	C12	1.436099
N5	C20	1.342571
N5	N6	1.336358
N6	C22	1.309806
N7	C22	1.350242
N7	C20	1.306869
C8	C12	1.541153
C8	C13	1.524672
C9	C11	1.522783
C9	C10	1.522647
C9	H23	1.092707
C10	H25	1.096155
C10	H24	1.091090
C11	C14	1.525427
C11	H27	1.095634
C11	H26	1.094279
C12	H29	1.089780
C12	H28	1.089522
C13	C15	1.393108
C13	C16	1.392231
C14	C17	1.522254
C14	H31	1.092280
C14	H30	1.090900
C15	C18	1.387394
C16	C19	1.383137
C16	H32	1.080135
C17	H35	1.091747
C17	H34	1.090217
C17	H33	1.089827
C18	C21	1.382953
C18	H36	1.080647
C19	C21	1.383801
C19	H37	1.080602
C20	H38	1.079634
C22	H39	1.078715

Total SCF energy

	Value	Units
Total Energy	-1817.01526286	Eh
Nuclear Repulsion	2223.62928262	Eh
Electronic Energy	-4040.64454548	Eh
One Electron Energy	-6912.49347419	Eh
Two Electron Energy	2871.84892871	Eh
Potential Energy	-3628.93389383	Eh
Kinetic Energy	1811.91863097	Eh
Virial Ratio	2.00281284
Dispersion correction	-0.024003993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.03672	25.44287	-1.59385
y	14.47897	-14.42502	0.05394
z	-8.64096	8.32244	-0.31852
μ [Debye]			4.13363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01526286	Eh
Final Single Point Energy	-1817.03926685
Nuclear Repulsion	2223.62928262	Eh
Dispersion correction	-0.024003993	Eh

Report data

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