tebuconazole_CONF96_water

Title:	tebuconazole_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466815
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_CONF96_water
Cl	-5.504256	1.922377	-0.543134
O	2.680390	-0.910681	-1.572793
N	1.336089	-2.292505	0.539245
N	1.062087	-2.925685	-0.605354
N	-0.321211	-3.676888	0.898033
C	2.412336	-0.224633	-0.348015
C	3.577993	0.786356	-0.070882
C	1.010492	0.416528	-0.459317
C	2.437480	-1.346972	0.695443
C	4.890810	0.045669	0.215159
C	3.803091	1.670418	-1.302927
C	3.285304	1.704476	1.117447
C	0.252477	0.799651	0.820635
C	-1.188388	1.085359	0.502190
C	0.484909	-2.770050	1.431407
C	-2.134838	0.063973	0.503649
C	-1.605204	2.369152	0.163601
C	0.054884	-3.744282	-0.368368
C	-3.462109	0.309853	0.185991
C	-2.927314	2.635859	-0.161380
C	-3.846538	1.599479	-0.145985
H	0.381395	-0.284559	-1.015330
H	1.078099	1.300879	-1.098475
H	3.359550	-1.921595	0.623722
H	2.359687	-0.968970	1.711613
H	4.890687	-0.449876	1.187635
H	5.712081	0.764085	0.231925
H	5.127576	-0.698265	-0.546605
H	2.900705	2.197754	-1.616758
H	4.185408	1.110617	-2.157263
H	4.547876	2.431565	-1.065171
H	2.980297	1.162312	2.014028
H	4.189970	2.259847	1.371482
H	2.517770	2.442516	0.886955
H	0.692174	1.677110	1.289041
H	0.293665	0.003240	1.564732
H	2.430607	-0.344740	-2.312884
H	0.487409	-2.444921	2.459451
H	-1.834966	-0.944938	0.762686
H	-0.888853	3.181963	0.157411
H	-0.374727	-4.367904	-1.135409
H	-4.183998	-0.495679	0.200453
H	-3.233430	3.640995	-0.418104
H	1.555017	-2.668740	-1.460058

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	1.734941
O2	H37	0.964580
O2	C6	1.429194
N3	C9	1.459963
N3	C15	1.322312
N3	N4	1.336451
N4	C18	1.319364
N4	H44	1.019568
N5	C15	1.325395
N5	C18	1.322785
C6	C9	1.532671
C6	C7	1.567692
C6	C8	1.545523
C7	C10	1.534251
C7	C11	1.533026
C7	C12	1.529947
C8	H23	1.093238
C8	C13	1.536114
C8	H22	1.093817
C9	H24	1.088829
C9	H25	1.086986
C10	H27	1.091278
C10	H28	1.090771
C10	H26	1.091455
C11	H31	1.091136
C11	H30	1.090612
C11	H29	1.091272
C12	H33	1.091509
C12	H34	1.089467
C12	H32	1.091251
C13	H35	1.087507
C13	C14	1.503040
C13	H36	1.090710
C14	C17	1.391583
C14	C16	1.392479
C15	H38	1.078234
C16	C19	1.386727
C16	H39	1.083939
C17	H40	1.083448
C17	C20	1.387343
C18	H41	1.077878
C19	C21	1.386048
C19	H42	1.081765
C20	H43	1.081625
C20	C21	1.385386

Solvation input


CPCM Dielectric	-0.12130304Eh
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	-1323.17586379	Eh
Nuclear Repulsion	1870.84310327	Eh
Electronic Energy	-3194.01896706	Eh
One Electron Energy	-5500.44062612	Eh
Two Electron Energy	2306.42165906	Eh
Potential Energy	-2641.65998988	Eh
Kinetic Energy	1318.48412609	Eh
Virial Ratio	2.00355843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	44.12918	-40.00896	4.12023
y	3.50054	-6.68825	-3.18772
z	2.09623	-2.28765	-0.19142
μ [Debye]			13.25017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17586379	Eh
Dispersion correction	-0.02511217	Eh
Final Single Point Energy	-1323.20097595	Eh
CPCM Dielectric	-0.12130304	Eh
Nuclear Repulsion	1870.84310327	Eh

Report data

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