propiconazole_RS_CONF285_gas

Title:	propiconazole_RS_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207033
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_CONF285_gas
Cl	0.994737	-0.462014	-2.299464
Cl	5.751236	-0.455479	0.094682
O	-0.947035	-0.617511	-0.077365
O	-0.577832	0.529841	1.812427
N	-2.023019	1.906418	-0.345465
N	-2.763680	2.362102	0.668447
N	-4.071639	1.775270	-1.058161
C	-0.219636	0.435100	0.462146
C	-1.216301	-1.524610	0.978293
C	-1.386154	-0.575846	2.159390
C	-2.399453	-2.412246	0.643533
C	-0.601732	1.744258	-0.244516
C	1.285414	0.199062	0.342269
C	-3.670922	-1.697171	0.201752
C	1.896935	-0.202600	-0.844954
C	2.110222	0.404644	1.443691
C	-4.819498	-2.672139	-0.014187
C	3.266080	-0.406564	-0.926966
C	3.479438	0.210720	1.386366
C	-2.820253	1.551339	-1.363066
C	4.049614	-0.199908	0.194497
C	-3.982778	2.266234	0.196653
H	-0.335454	-2.161385	1.148103
H	-2.421414	-0.249471	2.294111
H	-1.034000	-1.013966	3.095543
H	-2.603654	-3.023610	1.529584
H	-2.094739	-3.117539	-0.134695
H	-0.185285	1.770957	-1.250406
H	-0.185147	2.582497	0.312512
H	-3.484968	-1.148030	-0.720988
H	-3.970598	-0.948618	0.938958
H	1.666012	0.722960	2.375770
H	-4.571152	-3.417416	-0.771817
H	-5.069357	-3.208178	0.903207
H	-5.716864	-2.152162	-0.347862
H	3.712289	-0.724366	-1.858484
H	4.093467	0.375946	2.260249
H	-2.443416	1.143494	-2.288513
H	-4.840721	2.574176	0.773638

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	1.731143
Cl2	C21	1.723600
O3	C9	1.417655
O3	C8	1.388586
O4	C10	1.412909
O4	C8	1.400192
N5	C12	1.434065
N5	C20	1.340588
N5	N6	1.335756
N6	C22	1.310717
N7	C22	1.350370
N7	C20	1.307318
C8	C12	1.535989
C8	C13	1.528156
C9	C10	1.524465
C9	C11	1.516513
C9	H23	1.100095
C10	H24	1.093816
C10	H25	1.091945
C11	C14	1.524184
C11	H26	1.095696
C11	H27	1.093585
C12	H29	1.089251
C12	H28	1.089016
C13	C15	1.394557
C13	C16	1.391295
C14	C17	1.521979
C14	H31	1.092525
C14	H30	1.089763
C15	C18	1.386681
C16	C19	1.384068
C16	H32	1.080472
C17	H34	1.091503
C17	H33	1.091383
C17	H35	1.089486
C18	C21	1.383586
C18	H36	1.080660
C19	C21	1.383571
C19	H37	1.080742
C20	H38	1.079257
C22	H39	1.078798

Total SCF energy

	Value	Units
Total Energy	-1817.01757777	Eh
Nuclear Repulsion	2181.54264834	Eh
Electronic Energy	-3998.56022611	Eh
One Electron Energy	-6828.33905213	Eh
Two Electron Energy	2829.77882603	Eh
Potential Energy	-3628.94014492	Eh
Kinetic Energy	1811.92256715	Eh
Virial Ratio	2.00281194
Dispersion correction	-0.022943378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.80995	37.45549	0.64554
y	-10.14707	9.45079	-0.69628
z	10.61057	-10.10723	0.50335
μ [Debye]			2.73156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01757777	Eh
Final Single Point Energy	-1817.04052115
Nuclear Repulsion	2181.54264834	Eh
Dispersion correction	-0.022943378	Eh

Report data

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