propiconazole_RS_CONF85_gas

Title:	propiconazole_RS_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206999
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_RS_CONF85_gas
Cl	1.656379	2.208110	1.102176
Cl	5.625931	-1.117589	-0.147850
O	-1.009152	-1.035300	-0.558408
O	-0.735281	0.504207	1.057240
N	-1.956809	1.628436	-1.180410
N	-2.942276	1.034221	-1.860418
N	-3.770756	2.611609	-0.495892
C	-0.292168	0.104934	-0.209225
C	-1.655875	-1.556827	0.590849
C	-1.823369	-0.308524	1.444557
C	-2.948653	-2.233676	0.188987
C	-0.594090	1.185972	-1.263325
C	1.205862	-0.174678	-0.166492
C	-3.722998	-2.765135	1.389894
C	2.133002	0.701326	0.396083
C	1.699306	-1.342364	-0.738665
C	-5.003535	-3.478137	0.980972
C	3.490126	0.417529	0.405662
C	3.049379	-1.648189	-0.741521
C	-2.470267	2.562073	-0.364582
C	3.939316	-0.761758	-0.161980
C	-4.008547	1.658860	-1.423319
H	-0.994430	-2.275740	1.097143
H	-2.781376	0.189597	1.246329
H	-1.751704	-0.505447	2.514774
H	-2.725265	-3.057367	-0.494905
H	-3.557889	-1.519258	-0.372487
H	-0.415368	0.787187	-2.261077
H	0.059157	2.046114	-1.121079
H	-3.972546	-1.943235	2.068195
H	-3.091104	-3.449913	1.964084
H	1.006317	-2.035276	-1.194364
H	-5.668495	-2.810570	0.431326
H	-4.792238	-4.333175	0.337399
H	-5.549534	-3.845817	1.849462
H	4.186166	1.112533	0.853213
H	3.401857	-2.565943	-1.190430
H	-1.862973	3.165860	0.291915
H	-4.994973	1.424058	-1.791993

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	1.730935
Cl2	C21	1.723800
O3	C9	1.418109
O3	C8	1.391448
O4	C10	1.412261
O4	C8	1.399893
N5	C12	1.435149
N5	C20	1.341973
N5	N6	1.336655
N6	C22	1.310787
N7	C22	1.350702
N7	C20	1.308040
C8	C12	1.539781
C8	C13	1.524501
C9	C10	1.521556
C9	C11	1.513569
C9	H23	1.100309
C10	H24	1.097814
C10	H25	1.090541
C11	C14	1.524545
C11	H27	1.093990
C11	H26	1.093653
C12	H29	1.089408
C12	H28	1.089257
C13	C15	1.394081
C13	C16	1.390813
C14	C17	1.521632
C14	H31	1.094489
C14	H30	1.094480
C15	C18	1.386513
C16	C19	1.384281
C16	H32	1.080751
C17	H33	1.090838
C17	H34	1.090836
C17	H35	1.089761
C18	C21	1.383729
C18	H36	1.080650
C19	C21	1.383335
C19	H37	1.080755
C20	H38	1.079052
C22	H39	1.078929

Total SCF energy

	Value	Units
Total Energy	-1817.01943322	Eh
Nuclear Repulsion	2151.97179699	Eh
Electronic Energy	-3968.99123022	Eh
One Electron Energy	-6769.03358755	Eh
Two Electron Energy	2800.04235733	Eh
Potential Energy	-3628.92989910	Eh
Kinetic Energy	1811.91046587	Eh
Virial Ratio	2.00281966
Dispersion correction	-0.021755434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.92905	41.25683	0.32778
y	-19.55528	18.59883	-0.95645
z	2.65466	-2.36102	0.29364
μ [Debye]			2.67609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01943322	Eh
Final Single Point Energy	-1817.04118866
Nuclear Repulsion	2151.97179699	Eh
Dispersion correction	-0.021755434	Eh

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