propiconazole_RR_CONF89_water

Title:	propiconazole_RR_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207096
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_CONF89_water
Cl	0.219590	-1.099189	2.388004
Cl	0.898994	-5.312489	-0.798488
O	-0.632848	1.067033	0.599375
O	0.223589	1.271833	-1.452884
N	1.697793	2.689650	0.470750
N	2.198609	3.484751	-0.478862
N	1.157149	4.699760	1.094901
C	0.446535	0.689501	-0.205081
C	-1.712360	1.515510	-0.219513
C	-1.181361	1.302664	-1.635086
C	-2.984618	0.752767	0.086178
C	1.747099	1.255414	0.368677
C	0.548014	-0.831722	-0.316422
C	-4.170884	1.273526	-0.717117
C	0.449928	-1.690500	0.777057
C	0.785336	-1.410598	-1.559678
C	-5.453354	0.517629	-0.407411
C	0.556326	-3.066564	0.638468
C	0.893354	-2.780332	-1.728304
C	1.073522	3.425962	1.391010
C	0.771813	-3.599059	-0.620067
C	1.854898	4.672080	-0.056310
H	-1.862981	2.583237	-0.022293
H	-1.544455	0.360933	-2.065785
H	-1.425532	2.113471	-2.318864
H	-3.207335	0.837163	1.153327
H	-2.828788	-0.310932	-0.122037
H	2.587320	0.985278	-0.267882
H	1.936389	0.836521	1.355539
H	-3.961049	1.201528	-1.788767
H	-4.311923	2.337445	-0.505781
H	0.887773	-0.779199	-2.430912
H	-5.359818	-0.540594	-0.657566
H	-5.706425	0.584069	0.652274
H	-6.296303	0.916052	-0.972739
H	0.472540	-3.709258	1.503673
H	1.070050	-3.194165	-2.710911
H	0.596086	3.003546	2.260132
H	2.124308	5.562766	-0.601836

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	1.731431
Cl2	C21	1.727383
O3	C9	1.427254
O3	C8	1.398123
O4	C10	1.417051
O4	C8	1.394929
N5	C12	1.438709
N5	N6	1.335951
N5	C20	1.333697
N6	C22	1.306307
N7	C22	1.346442
N7	C20	1.310433
C8	C12	1.530007
C8	C13	1.528664
C9	C10	1.526797
C9	C11	1.514551
C9	H23	1.096186
C10	H24	1.097359
C10	H25	1.088384
C11	C14	1.524369
C11	H27	1.095031
C11	H26	1.093404
C12	H29	1.088668
C12	H28	1.088188
C13	C15	1.393850
C13	C16	1.391799
C14	C17	1.520535
C14	H30	1.094371
C14	H31	1.093837
C15	C18	1.387112
C16	C19	1.384295
C16	H32	1.080836
C17	H34	1.091509
C17	H33	1.091404
C17	H35	1.090367
C18	C21	1.383436
C18	H36	1.081044
C19	C21	1.383212
C19	H37	1.080739
C20	H38	1.077847
C22	H39	1.078657

Solvation input


CPCM Dielectric	-0.02736970Eh
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	-1817.03605811	Eh
Nuclear Repulsion	2157.97811341	Eh
Electronic Energy	-3975.01417153	Eh
One Electron Energy	-6781.07749635	Eh
Two Electron Energy	2806.06332483	Eh
Potential Energy	-3628.97203532	Eh
Kinetic Energy	1811.93597721	Eh
Virial Ratio	2.00281471
Dispersion correction	-0.021399914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.66153	25.59467	-1.06686
y	20.71121	-21.91621	-1.20499
z	-9.20775	8.55870	-0.64904
μ [Debye]			4.41092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03605811	Eh
Final Single Point Energy	-1817.05745803
CPCM Dielectric	-0.0273697	Eh
Nuclear Repulsion	2157.97811341	Eh
Dispersion correction	-0.021399914	Eh

Report data

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