propiconazole_RS_CONF260_gas

Title:	propiconazole_RS_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207037
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_CONF260_gas
Cl	1.734433	2.376968	0.769718
Cl	5.485490	-1.230111	-0.364068
O	-1.141531	-0.983355	-0.125933
O	-0.732466	0.783446	1.163566
N	-2.175114	1.440865	-1.177278
N	-2.613505	2.554722	-0.583935
N	-4.340462	1.329510	-1.324069
C	-0.385910	0.191837	-0.039977
C	-1.529149	-1.386363	1.186215
C	-0.952459	-0.270432	2.068989
C	-3.039287	-1.516615	1.272389
C	-0.780523	1.106695	-1.203624
C	1.107264	-0.135385	-0.109262
C	-3.650830	-2.536820	0.317068
C	2.104639	0.775752	0.238296
C	1.517618	-1.387579	-0.556783
C	-3.190808	-3.968527	0.558392
C	3.449541	0.443678	0.162546
C	2.852773	-1.741226	-0.642544
C	-3.220267	0.718298	-1.607977
C	3.814557	-0.816993	-0.274795
C	-3.913245	2.448097	-0.697397
H	-1.050325	-2.343730	1.419001
H	-1.645612	0.072846	2.837348
H	-0.019803	-0.581241	2.554564
H	-3.491643	-0.534829	1.102410
H	-3.287729	-1.798469	2.301609
H	-0.545115	0.601003	-2.141160
H	-0.212404	2.033763	-1.170373
H	-3.437564	-2.251776	-0.715204
H	-4.737071	-2.485405	0.418002
H	0.767955	-2.110884	-0.844847
H	-3.721253	-4.664041	-0.091747
H	-2.125762	-4.098795	0.362117
H	-3.376367	-4.278731	1.588484
H	4.201811	1.166814	0.443585
H	3.139125	-2.723821	-0.989670
H	-3.114465	-0.224497	-2.120770
H	-4.580754	3.207303	-0.321172

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	1.727239
Cl2	C21	1.723558
O3	C9	1.426322
O3	C8	1.399796
O4	C10	1.406715
O4	C8	1.385142
N5	C12	1.434311
N5	C20	1.341622
N5	N6	1.336009
N6	C22	1.309033
N7	C22	1.351469
N7	C20	1.307295
C8	C12	1.531913
C8	C13	1.530178
C9	C10	1.535306
C9	C11	1.518192
C9	H23	1.095451
C10	H25	1.096464
C10	H24	1.090264
C11	C14	1.525595
C11	H27	1.095655
C11	H26	1.094268
C12	H28	1.090924
C12	H29	1.087805
C13	C15	1.394892
C13	C16	1.391638
C14	C17	1.523037
C14	H31	1.092131
C14	H30	1.091933
C15	C18	1.387362
C16	C19	1.383857
C16	H32	1.080808
C17	H35	1.091672
C17	H34	1.090787
C17	H33	1.089859
C18	C21	1.383400
C18	H36	1.080657
C19	C21	1.383645
C19	H37	1.080734
C20	H38	1.078431
C22	H39	1.078660

Total SCF energy

	Value	Units
Total Energy	-1817.01722859	Eh
Nuclear Repulsion	2175.12094062	Eh
Electronic Energy	-3992.13816921	Eh
One Electron Energy	-6815.40661711	Eh
Two Electron Energy	2823.26844790	Eh
Potential Energy	-3628.93890923	Eh
Kinetic Energy	1811.92168064	Eh
Virial Ratio	2.00281223
Dispersion correction	-0.022681489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.35294	35.89352	0.54058
y	-20.98988	19.66322	-1.32666
z	3.78016	-3.52414	0.25602
μ [Debye]			3.69900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01722859	Eh
Final Single Point Energy	-1817.03991008
Nuclear Repulsion	2175.12094062	Eh
Dispersion correction	-0.022681489	Eh

Report data

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