propiconazole_RS_CONF178_water

Title:	propiconazole_RS_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206958
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_CONF178_water
Cl	1.216443	-0.026295	-2.456699
Cl	5.665723	-0.606436	0.411346
O	-0.980368	-0.494741	-0.536341
O	-0.804595	0.273420	1.567273
N	-1.974299	2.113799	-0.254158
N	-2.621666	2.603031	0.808382
N	-4.074426	2.053528	-0.812504
C	-0.292531	0.409888	0.268012
C	-1.593078	-1.479608	0.292112
C	-1.849217	-0.685858	1.562585
C	-2.806842	-2.031587	-0.428091
C	-0.562863	1.836852	-0.231798
C	1.208346	0.138082	0.278068
C	-3.485860	-3.203002	0.276743
C	1.948186	-0.062748	-0.886943
C	1.903468	0.115388	1.483544
C	-4.254834	-2.843891	1.541096
C	3.315332	-0.294072	-0.855302
C	3.268102	-0.110656	1.544355
C	-2.853496	1.778361	-1.199809
C	3.963048	-0.318428	0.366834
C	-3.869237	2.549863	0.422757
H	-0.881125	-2.292060	0.491291
H	-2.826790	-0.189850	1.548550
H	-1.775205	-1.287002	2.468104
H	-2.480342	-2.366368	-1.415612
H	-3.529971	-1.226082	-0.594371
H	-0.164712	1.982325	-1.234280
H	-0.075229	2.558097	0.421216
H	-2.744144	-3.974903	0.501536
H	-4.180574	-3.655307	-0.433969
H	1.372331	0.274593	2.410311
H	-3.602900	-2.543459	2.361792
H	-4.958398	-2.029177	1.359633
H	-4.831379	-3.698875	1.896068
H	3.862309	-0.452352	-1.774089
H	3.773308	-0.124500	2.499596
H	-2.564073	1.363076	-2.151464
H	-4.669982	2.893394	1.058567

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	1.732314
Cl2	C21	1.727435
O3	C9	1.425381
O3	C8	1.392285
O4	C10	1.418264
O4	C8	1.403179
N5	C12	1.438524
N5	N6	1.336945
N5	C20	1.334077
N6	C22	1.306892
N7	C22	1.346967
N7	C20	1.310111
C8	C12	1.535941
C8	C13	1.525323
C9	C10	1.519785
C9	C11	1.515452
C9	H23	1.098466
C10	H24	1.096298
C10	H25	1.089411
C11	C14	1.526457
C11	H27	1.095173
C11	H26	1.092647
C12	H28	1.088419
C12	H29	1.088305
C13	C15	1.394613
C13	C16	1.391719
C14	C17	1.522784
C14	H30	1.093849
C14	H31	1.091934
C15	C18	1.386939
C16	C19	1.384565
C16	H32	1.079977
C17	H34	1.091646
C17	H35	1.090599
C17	H33	1.090330
C18	C21	1.383382
C18	H36	1.080928
C19	C21	1.382995
C19	H37	1.080699
C20	H38	1.077903
C22	H39	1.078638

Solvation input


CPCM Dielectric	-0.02535227Eh
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	-1817.03369754	Eh
Nuclear Repulsion	2168.26707578	Eh
Electronic Energy	-3985.30077333	Eh
One Electron Energy	-6801.83277126	Eh
Two Electron Energy	2816.53199794	Eh
Potential Energy	-3628.96533644	Eh
Kinetic Energy	1811.93163890	Eh
Virial Ratio	2.00281581
Dispersion correction	-0.022362275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.40017	37.99757	0.59740
y	-13.10865	11.95082	-1.15783
z	11.46912	-11.14699	0.32213
μ [Debye]			3.41134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03369754	Eh
Final Single Point Energy	-1817.05605982
CPCM Dielectric	-0.02535227	Eh
Nuclear Repulsion	2168.26707578	Eh
Dispersion correction	-0.022362275	Eh

Report data

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