tebuconazole_CONF9_water

Title:	tebuconazole_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433574
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF9_water
Cl	3.922181	3.877192	0.457489
O	-0.765166	-0.288262	1.219162
N	-1.413031	-2.924406	0.297882
N	-1.319932	-3.626886	-0.834873
N	0.200229	-4.339869	0.652690
C	-1.694605	-0.450391	0.164681
C	-2.788759	0.670128	0.240515
C	-1.004508	-0.460081	-1.224162
C	-2.332980	-1.817946	0.446708
C	-3.741688	0.608513	-0.956885
C	-3.619692	0.549548	1.522930
C	-2.114686	2.048227	0.255771
C	0.495603	-0.782267	-1.250502
C	1.370967	0.367679	-0.822089
C	-0.497821	-3.353401	1.165529
C	1.373581	1.559370	-1.546992
C	2.194575	0.285068	0.297730
C	-0.343736	-4.457615	-0.572012
C	2.155965	2.637622	-1.166900
C	2.985453	1.354429	0.696679
C	2.953929	2.526627	-0.038795
H	-1.136609	0.503823	-1.717833
H	-1.523768	-1.170076	-1.869822
H	-2.714565	-1.854677	1.465863
H	-3.168387	-2.006385	-0.223113
H	-3.242515	0.808029	-1.905189
H	-4.521519	1.363929	-0.843618
H	-4.247355	-0.354597	-1.044270
H	-2.993269	0.488239	2.413667
H	-4.283794	-0.316338	1.515461
H	-4.256270	1.429451	1.632948
H	-1.540545	2.221872	1.168083
H	-1.450194	2.212102	-0.595111
H	-2.875312	2.829583	0.216024
H	0.748468	-1.038280	-2.282375
H	0.737799	-1.663245	-0.656394
H	-0.239534	0.503921	1.068391
H	-0.386781	-2.943145	2.155801
H	0.753394	1.656224	-2.430247
H	2.223224	-0.628366	0.878956
H	-0.016782	-5.187940	-1.295521
H	2.139751	3.551475	-1.744943
H	3.612084	1.268564	1.573986

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	C21	1.734311
O2	H37	0.962588
O2	C6	1.414946
N3	C9	1.446620
N3	N4	1.336144
N3	C15	1.332088
N4	C18	1.308497
N5	C15	1.312782
N5	C18	1.345235
C6	C8	1.550875
C6	C9	1.535340
C6	C7	1.567956
C7	C12	1.534198
C7	C11	1.532833
C7	C10	1.531547
C8	C13	1.534546
C8	H22	1.090996
C8	H23	1.091146
C9	H24	1.088868
C9	H25	1.087232
C10	H26	1.090074
C10	H27	1.091613
C10	H28	1.091291
C11	H31	1.091588
C11	H29	1.090677
C11	H30	1.091259
C12	H32	1.091835
C12	H34	1.091169
C12	H33	1.091973
C13	H35	1.092815
C13	H36	1.089837
C13	C14	1.507374
C14	C17	1.392533
C14	C16	1.394854
C15	H38	1.077626
C16	C19	1.385360
C16	H39	1.083583
C17	C20	1.388590
C17	H40	1.083054
C18	H41	1.078767
C19	C21	1.386249
C19	H42	1.081445
C20	C21	1.384183
C20	H43	1.081530

Solvation input


CPCM Dielectric	-0.02623276Eh
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	-1322.72783814	Eh
Nuclear Repulsion	1884.37658776	Eh
Electronic Energy	-3207.10442590	Eh
One Electron Energy	-5550.14517410	Eh
Two Electron Energy	2343.04074820	Eh
Potential Energy	-2640.93373006	Eh
Kinetic Energy	1318.20589192	Eh
Virial Ratio	2.00343038
Dispersion correction	-0.025643578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.38046	30.73675	-1.64370
y	-3.53566	4.67559	1.13992
z	-3.04188	2.70112	-0.34076
μ [Debye]			5.15760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72783814	Eh
Final Single Point Energy	-1322.75348171
CPCM Dielectric	-0.02623276	Eh
Nuclear Repulsion	1884.37658776	Eh
Dispersion correction	-0.025643578	Eh

Report data

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