tebuconazole_CONF49_water

Title:	tebuconazole_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465766
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF49_water
Cl	-4.684310	2.661379	-1.943043
O	0.346275	-0.533913	-0.264913
N	1.741771	-2.605099	0.916120
N	0.771361	-3.139943	0.169896
N	2.309582	-4.660734	0.418331
C	1.435319	-0.106066	0.533031
C	2.662400	0.256524	-0.367033
C	1.041505	1.081719	1.439517
C	1.688688	-1.270489	1.505538
C	3.241889	-0.964382	-1.089920
C	2.234118	1.261206	-1.445999
C	3.783251	0.887547	0.464332
C	-0.392121	1.062236	1.976625
C	-1.453875	1.447920	0.981591
C	2.653273	-3.551774	1.056670
C	-1.408840	2.680215	0.332545
C	-2.522217	0.600767	0.700187
C	1.139855	-4.370521	-0.128238
C	-2.392392	3.060185	-0.568074
C	-3.518745	0.962668	-0.194512
C	-3.443779	2.194290	-0.823498
H	1.204422	2.025384	0.917619
H	1.726270	1.105235	2.290753
H	2.635100	-1.145526	2.025488
H	0.904606	-1.301469	2.262440
H	3.956307	-0.625946	-1.843053
H	2.485066	-1.549944	-1.614362
H	3.795628	-1.624133	-0.421366
H	1.582375	0.813326	-2.198347
H	3.118083	1.618624	-1.976094
H	1.728625	2.140216	-1.043172
H	3.503600	1.856348	0.878036
H	4.102597	0.248731	1.290234
H	4.657558	1.049140	-0.168454
H	-0.428281	1.773266	2.806187
H	-0.640605	0.092249	2.412475
H	0.038694	0.186175	-0.827192
H	3.550272	-3.399984	1.635420
H	-0.596975	3.368921	0.533090
H	-2.582401	-0.364608	1.187840
H	0.535721	-5.019231	-0.741157
H	-2.337941	4.023068	-1.057781
H	-4.338622	0.286922	-0.397294
H	-0.013177	-2.571728	-0.141430

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.735071
O2	H37	0.963997
O2	C6	1.416257
N3	C15	1.321659
N3	C9	1.459937
N3	N4	1.335891
N4	C18	1.318709
N4	H44	1.017493
N5	C15	1.324912
N5	C18	1.323338
C6	C7	1.564389
C6	C9	1.538131
C6	C8	1.545199
C7	C11	1.535246
C7	C12	1.531556
C7	C10	1.532640
C8	H22	1.090607
C8	C13	1.531061
C8	H23	1.092730
C9	H24	1.087042
C9	H25	1.090250
C10	H26	1.091852
C10	H28	1.090350
C10	H27	1.091194
C11	H30	1.090937
C11	H31	1.091078
C11	H29	1.091509
C12	H34	1.091303
C12	H33	1.091871
C12	H32	1.089923
C13	H35	1.093181
C13	C14	1.505379
C13	H36	1.092055
C14	C16	1.393499
C14	C17	1.392196
C15	H38	1.078239
C16	H39	1.083355
C16	C19	1.386675
C17	C20	1.387273
C17	H40	1.083225
C18	H41	1.077716
C19	H42	1.081629
C19	C21	1.385796
C20	C21	1.384968
C20	H43	1.081643

Solvation input


CPCM Dielectric	-0.11581966Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1323.17412675	Eh
Nuclear Repulsion	1885.00070627	Eh
Electronic Energy	-3208.17483302	Eh
One Electron Energy	-5529.04566397	Eh
Two Electron Energy	2320.87083095	Eh
Potential Energy	-2641.67261202	Eh
Kinetic Energy	1318.49848527	Eh
Virial Ratio	2.00354619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.60669	-30.35496	3.25174
y	-1.22461	-2.17013	-3.39474
z	7.64802	-5.78986	1.85815
μ [Debye]			12.84822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17412675	Eh
Dispersion correction	-0.02557798	Eh
Final Single Point Energy	-1323.19970473	Eh
CPCM Dielectric	-0.11581966	Eh
Nuclear Repulsion	1885.00070627	Eh

Report data

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