propiconazole_RR_CONF151_gas

Title:	propiconazole_RR_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207421
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_CONF151_gas
Cl	0.525942	-1.210507	2.253456
Cl	0.821888	-5.223276	-1.233826
O	-0.663427	1.024070	0.758490
O	-0.166346	1.313839	-1.412836
N	1.553574	2.703648	0.422223
N	1.801100	3.600508	-0.537775
N	1.094082	4.625209	1.328669
C	0.269702	0.711850	-0.230639
C	-1.838217	1.539545	0.150478
C	-1.279042	2.137989	-1.134620
C	-2.881777	0.449941	-0.061019
C	1.636378	1.291891	0.175025
C	0.397984	-0.791984	-0.449583
C	-4.236108	0.972472	-0.535767
C	0.516164	-1.706088	0.595822
C	0.435096	-1.298440	-1.745635
C	-4.948741	1.871472	0.467499
C	0.643060	-3.067501	0.361107
C	0.566687	-2.651189	-2.004479
C	1.124719	3.332866	1.527272
C	0.664912	-3.531636	-0.941462
C	1.515862	4.736153	0.050265
H	-2.223511	2.314173	0.817261
H	-1.972370	2.086442	-1.976055
H	-0.971258	3.180318	-1.004623
H	-3.011100	-0.087055	0.882978
H	-2.502376	-0.282350	-0.780580
H	2.354928	1.128887	-0.626485
H	2.008022	0.793754	1.070173
H	-4.872043	0.112148	-0.754974
H	-4.125368	1.500691	-1.487701
H	0.354133	-0.614653	-2.578071
H	-5.061492	1.373981	1.432040
H	-4.417170	2.807469	0.642848
H	-5.946134	2.134288	0.115757
H	0.724363	-3.754944	1.190844
H	0.590279	-3.014478	-3.022026
H	0.856272	2.814072	2.434042
H	1.623981	5.681834	-0.457474

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	1.730158
Cl2	C21	1.723881
O3	C9	1.419692
O3	C8	1.395202
O4	C10	1.412345
O4	C8	1.396466
N5	C12	1.435626
N5	C20	1.342000
N5	N6	1.336871
N6	C22	1.310283
N7	C22	1.350749
N7	C20	1.307873
C8	C12	1.539095
C8	C13	1.525093
C9	C10	1.523906
C9	C11	1.523478
C9	H23	1.092291
C10	H25	1.094568
C10	H24	1.091501
C11	C14	1.527297
C11	H27	1.094515
C11	H26	1.093718
C12	H29	1.089748
C12	H28	1.088716
C13	C15	1.393709
C13	C16	1.391986
C14	C17	1.524004
C14	H31	1.094284
C14	H30	1.092073
C15	C18	1.387314
C16	C19	1.383563
C16	H32	1.080310
C17	H33	1.091123
C17	H34	1.090599
C17	H35	1.089765
C18	C21	1.382962
C18	H36	1.080579
C19	C21	1.383778
C19	H37	1.080712
C20	H38	1.078630
C22	H39	1.078796

Total SCF energy

	Value	Units
Total Energy	-1817.01705325	Eh
Nuclear Repulsion	2173.62594453	Eh
Electronic Energy	-3990.64299777	Eh
One Electron Energy	-6812.32586658	Eh
Two Electron Energy	2821.68286880	Eh
Potential Energy	-3628.93298718	Eh
Kinetic Energy	1811.91593394	Eh
Virial Ratio	2.00281532
Dispersion correction	-0.022399230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.00389	25.13787	-0.86602
y	24.66387	-25.31771	-0.65383
z	-4.95500	4.56954	-0.38546
μ [Debye]			2.92700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01705325	Eh
Final Single Point Energy	-1817.03945248
Nuclear Repulsion	2173.62594453	Eh
Dispersion correction	-0.022399230	Eh

Report data

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