propiconazole_RS_CONF46_gas

Title:	propiconazole_RS_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207013
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_CONF46_gas
Cl	-0.370583	-0.649427	-1.723262
Cl	4.912135	-0.275861	-1.310471
O	-1.475064	-0.463444	0.939939
O	-0.330073	0.275528	2.686150
N	-1.308697	2.165578	-0.278033
N	-0.388602	2.709218	-1.080807
N	-2.281356	2.307071	-2.214978
C	-0.495039	0.444542	1.303560
C	-1.223438	-1.640620	1.686319
C	-0.588892	-1.085085	2.975524
C	-2.509863	-2.409886	1.889227
C	-1.022601	1.866187	1.095022
C	0.836674	0.212583	0.586951
C	-3.136875	-2.910303	0.593527
C	0.975620	-0.243467	-0.722648
C	2.005730	0.523828	1.277834
C	-4.404165	-3.714751	0.841840
C	2.227253	-0.398534	-1.304206
C	3.260960	0.385744	0.716643
C	-2.430334	1.926020	-0.974268
C	3.361551	-0.082593	-0.581724
C	-1.014679	2.774088	-2.229689
H	-0.500403	-2.270505	1.149210
H	-1.269825	-1.136891	3.829350
H	0.331490	-1.616283	3.234233
H	-3.221054	-1.780502	2.434867
H	-2.292115	-3.262920	2.541053
H	-0.290020	2.587859	1.452970
H	-1.934534	1.981851	1.682990
H	-2.410506	-3.523804	0.052699
H	-3.358573	-2.062494	-0.057660
H	1.932377	0.884241	2.294586
H	-4.842165	-4.064866	-0.092513
H	-4.205548	-4.591481	1.460579
H	-5.159876	-3.117011	1.354083
H	2.307405	-0.758946	-2.319705
H	4.146578	0.637724	1.282163
H	-3.310099	1.479297	-0.538044
H	-0.542412	3.179286	-3.110628

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	1.725774
Cl2	C21	1.724162
O3	C9	1.416383
O3	C8	1.384597
O4	C10	1.414918
O4	C8	1.402617
N5	C12	1.434143
N5	C20	1.341716
N5	N6	1.336625
N6	C22	1.310004
N7	C22	1.350108
N7	C20	1.306429
C8	C12	1.530648
C8	C13	1.529965
C9	C10	1.540557
C9	C11	1.512558
C9	H23	1.099100
C10	H25	1.093711
C10	H24	1.093331
C11	C14	1.523942
C11	H27	1.095426
C11	H26	1.095281
C12	H29	1.091195
C12	H28	1.088858
C13	C15	1.393678
C13	C16	1.393156
C14	C17	1.521453
C14	H30	1.093842
C14	H31	1.091776
C15	C18	1.388827
C16	C19	1.381885
C16	H32	1.081232
C17	H34	1.091303
C17	H35	1.091231
C17	H33	1.089697
C18	C21	1.381460
C18	H36	1.080537
C19	C21	1.383913
C19	H37	1.080567
C20	H38	1.078814
C22	H39	1.078552

Total SCF energy

	Value	Units
Total Energy	-1817.01653395	Eh
Nuclear Repulsion	2217.35053422	Eh
Electronic Energy	-4034.36706817	Eh
One Electron Energy	-6900.26523381	Eh
Two Electron Energy	2865.89816564	Eh
Potential Energy	-3628.94476023	Eh
Kinetic Energy	1811.92822628	Eh
Virial Ratio	2.00280823
Dispersion correction	-0.022806901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.30544	29.08786	-0.21759
y	-14.88186	13.98477	-0.89709
z	19.60576	-17.92547	1.68030
μ [Debye]			4.87304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01653395	Eh
Final Single Point Energy	-1817.03934085
Nuclear Repulsion	2217.35053422	Eh
Dispersion correction	-0.022806901	Eh

Report data

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