propiconazole_RR_CONF39_water

Title:	propiconazole_RR_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434737
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF39_water
Cl	-0.330752	-0.909221	2.273100
Cl	0.252891	-5.183423	-0.848725
O	-0.656901	1.346315	0.339665
O	0.607028	1.425282	-1.486284
N	1.874289	2.674442	0.646073
N	2.731451	3.314121	-0.153784
N	1.541487	4.782108	1.055981
C	0.505792	0.828958	-0.228926
C	-1.592052	1.603474	-0.706058
C	-0.709719	1.649853	-1.963797
C	-2.686565	0.555416	-0.792207
C	1.720716	1.244468	0.601077
C	0.448212	-0.695399	-0.344038
C	-3.546289	0.440289	0.458323
C	0.070562	-1.530418	0.706557
C	0.793282	-1.305343	-1.546181
C	-4.612339	-0.635234	0.318635
C	0.008903	-2.907975	0.561438
C	0.738645	-2.677647	-1.721308
C	1.167000	3.560442	1.347605
C	0.338344	-3.468720	-0.659902
C	2.498431	4.566721	0.134310
H	-2.036758	2.579702	-0.497273
H	-1.000455	0.881287	-2.687303
H	-0.736015	2.617722	-2.463350
H	-2.249415	-0.418429	-1.037645
H	-3.318957	0.824567	-1.645045
H	2.625652	0.822657	0.168503
H	1.636640	0.861044	1.616026
H	-4.019409	1.404683	0.666078
H	-2.915500	0.213652	1.320263
H	1.111689	-0.696700	-2.380482
H	-5.275206	-0.434127	-0.525142
H	-4.162814	-1.616813	0.155912
H	-5.231534	-0.703309	1.213871
H	-0.291817	-3.530609	1.392221
H	1.005040	-3.114954	-2.673078
H	0.416558	3.280081	2.068505
H	3.046787	5.364743	-0.341089

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	1.732338
Cl2	C21	1.727183
O3	C9	1.426245
O3	C8	1.393847
O4	C8	1.395278
O4	C10	1.418546
N5	C12	1.438901
N5	C20	1.333192
N5	N6	1.335548
N6	C22	1.306255
N7	C20	1.310631
N7	C22	1.345961
C8	C13	1.529781
C8	C12	1.528919
C9	C11	1.517829
C9	H23	1.092875
C9	C10	1.537065
C10	H25	1.089502
C10	H24	1.094843
C11	C14	1.521908
C11	H27	1.095306
C11	H26	1.095315
C12	H29	1.088211
C12	H28	1.088096
C13	C15	1.394140
C13	C16	1.391493
C14	H30	1.094103
C14	C17	1.520765
C14	H31	1.091879
C15	C18	1.386551
C16	C19	1.384512
C16	H32	1.080688
C17	H34	1.091810
C17	H33	1.091694
C17	H35	1.090635
C18	H36	1.080882
C18	C21	1.383704
C19	H37	1.080773
C19	C21	1.382975
C20	H38	1.077712
C22	H39	1.078674

Solvation input


CPCM Dielectric	-0.02754217Eh
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	-1817.03492904	Eh
Nuclear Repulsion	2192.19422876	Eh
Electronic Energy	-4009.22915780	Eh
One Electron Energy	-6849.47041721	Eh
Two Electron Energy	2840.24125941	Eh
Potential Energy	-3628.97939608	Eh
Kinetic Energy	1811.94446705	Eh
Virial Ratio	2.00280939
Dispersion correction	-0.022786540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.03786	18.84441	-1.19346
y	16.00571	-17.24161	-1.23589
z	-7.30132	6.53056	-0.77076
μ [Debye]			4.78631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03492904	Eh
Final Single Point Energy	-1817.05771558
CPCM Dielectric	-0.02754217	Eh
Nuclear Repulsion	2192.19422876	Eh
Dispersion correction	-0.022786540	Eh

Report data

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