propiconazole_RS_CONF55_water

Title:	propiconazole_RS_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206886
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_CONF55_water
Cl	0.392800	-1.271596	-2.317756
Cl	4.705327	0.678296	0.125374
O	-1.768287	-1.285940	-0.295196
O	-1.830522	0.271887	1.287843
N	-1.254426	2.270625	-0.871629
N	-0.231295	2.625440	-1.654345
N	-0.552355	4.152977	-0.042218
C	-1.298943	-0.017093	0.023229
C	-1.763959	-2.037470	0.914487
C	-2.002535	-0.959136	1.981460
C	-2.835128	-3.106003	0.843891
C	-1.874222	0.975237	-0.993175
C	0.226860	0.065416	0.061369
C	-2.891414	-3.994296	2.084261
C	1.044064	-0.433558	-0.950040
C	0.848222	0.765421	1.091305
C	-1.665589	-4.875811	2.275972
C	2.419635	-0.261662	-0.933368
C	2.217642	0.964003	1.129210
C	-1.421107	3.180514	0.089520
C	2.993236	0.442431	0.110236
C	0.147395	3.756377	-1.122168
H	-0.775151	-2.491932	1.049359
H	-3.018769	-0.986058	2.382106
H	-1.300642	-1.041982	2.813978
H	-2.657744	-3.731071	-0.036019
H	-3.803638	-2.618295	0.700227
H	-2.949749	1.067649	-0.843015
H	-1.704191	0.623103	-2.007422
H	-3.775801	-4.629369	2.000456
H	-3.050969	-3.383981	2.978578
H	0.251281	1.183725	1.889051
H	-0.761785	-4.297513	2.472870
H	-1.803086	-5.553249	3.119441
H	-1.478623	-5.487383	1.391121
H	3.029873	-0.663741	-1.729826
H	2.663824	1.518510	1.942437
H	-2.187990	3.108761	0.843771
H	0.964401	4.326390	-1.535431

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	1.731213
Cl2	C21	1.728328
O3	C9	1.424131
O3	C8	1.389838
O4	C10	1.423415
O4	C8	1.401904
N5	C12	1.441163
N5	N6	1.336164
N5	C20	1.333974
N6	C22	1.306000
N7	C22	1.346564
N7	C20	1.310637
C8	C12	1.532561
C8	C13	1.528508
C9	C10	1.535628
C9	C11	1.514645
C9	H23	1.096571
C10	H24	1.092691
C10	H25	1.092064
C11	C14	1.526680
C11	H27	1.093851
C11	H26	1.093808
C12	H28	1.089884
C12	H29	1.087017
C13	C15	1.392747
C13	C16	1.391713
C14	C17	1.521995
C14	H31	1.094415
C14	H30	1.092008
C15	C18	1.386370
C16	C19	1.384263
C16	H32	1.080609
C17	H35	1.091759
C17	H33	1.090898
C17	H34	1.090535
C18	C21	1.383428
C18	H36	1.080927
C19	C21	1.382712
C19	H37	1.080692
C20	H38	1.078032
C22	H39	1.078517

Solvation input


CPCM Dielectric	-0.02656462Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03299009	Eh
Nuclear Repulsion	2200.41799303	Eh
Electronic Energy	-4017.45098311	Eh
One Electron Energy	-6866.57039089	Eh
Two Electron Energy	2849.11940778	Eh
Potential Energy	-3628.96806982	Eh
Kinetic Energy	1811.93507973	Eh
Virial Ratio	2.00281352
Dispersion correction	-0.022850112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.95160	26.54275	-1.40885
y	-20.79060	19.10240	-1.68820
z	19.33216	-17.84991	1.48225
μ [Debye]			6.74030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03299009	Eh
Final Single Point Energy	-1817.0558402
CPCM Dielectric	-0.02656462	Eh
Nuclear Repulsion	2200.41799303	Eh
Dispersion correction	-0.022850112	Eh

Report data

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