tebuconazole_CONF41_water

Title:	tebuconazole_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466823
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_CONF41_water
Cl	-4.987230	-2.886126	-1.686536
O	2.208712	0.685677	1.752031
N	1.220721	2.807150	0.420941
N	0.026965	2.958215	-0.181451
N	0.027473	3.902774	1.776946
C	2.227312	0.546484	0.344186
C	3.517963	-0.217026	-0.109387
C	0.930321	-0.135680	-0.187074
C	2.280047	1.999664	-0.163795
C	3.438764	-1.680388	0.344133
C	3.677133	-0.185462	-1.632258
C	4.780720	0.391434	0.511353
C	0.056016	-0.815411	0.870518
C	-1.202986	-1.346414	0.247103
C	1.229723	3.370361	1.606837
C	-1.293197	-2.661527	-0.198042
C	-2.305522	-0.513272	0.067640
C	-0.690079	3.628877	0.660787
C	-2.449504	-3.142873	-0.796135
C	-3.470068	-0.974230	-0.526991
C	-3.531435	-2.292092	-0.953029
H	1.183199	-0.874557	-0.948071
H	0.309178	0.593854	-0.708816
H	3.218045	2.484970	0.097526
H	2.159470	2.053225	-1.241701
H	3.380809	-1.781936	1.430243
H	4.341831	-2.207507	0.031529
H	2.591365	-2.213083	-0.089377
H	2.821738	-0.610976	-2.158500
H	4.552154	-0.771292	-1.919019
H	3.834280	0.824483	-2.014224
H	4.751111	0.397561	1.600438
H	5.647618	-0.201964	0.216147
H	4.972464	1.411080	0.174003
H	-0.212433	-0.106191	1.654790
H	0.598595	-1.634802	1.349513
H	2.172413	-0.183919	2.165595
H	2.054107	3.422225	2.298201
H	-0.450080	-3.330323	-0.072678
H	-2.259223	0.516577	0.403971
H	-1.709252	3.940908	0.507661
H	-2.502819	-4.170363	-1.130321
H	-4.317787	-0.313639	-0.650840
H	-0.282728	4.424227	2.588825

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	1.735007
O2	C6	1.414832
O2	H37	0.963613
N3	C15	1.312874
N3	C9	1.454689
N3	N4	1.345641
N4	C18	1.293563
N5	H44	1.013551
N5	C18	1.354884
N5	C15	1.325823
C6	C9	1.540311
C6	C7	1.566670
C6	C8	1.558772
C7	C12	1.533003
C7	C11	1.531492
C7	C10	1.534073
C8	H23	1.090987
C8	C13	1.531321
C8	H22	1.090414
C9	H24	1.087957
C9	H25	1.085951
C10	H27	1.091378
C10	H26	1.092385
C10	H28	1.090770
C11	H30	1.091371
C11	H29	1.090731
C11	H31	1.091138
C12	H32	1.089505
C12	H34	1.090985
C12	H33	1.091229
C13	H36	1.093266
C13	C14	1.501898
C13	H35	1.090936
C14	C17	1.393527
C14	C16	1.391335
C15	H38	1.077164
C16	H39	1.083444
C16	C19	1.387968
C17	H40	1.084367
C17	C20	1.386447
C18	H41	1.076812
C19	H42	1.081785
C19	C21	1.385287
C20	C21	1.386375
C20	H43	1.081826

Solvation input


CPCM Dielectric	-0.11944608Eh
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	-1323.18373747	Eh
Nuclear Repulsion	1853.70240699	Eh
Electronic Energy	-3176.88614445	Eh
One Electron Energy	-5468.70725449	Eh
Two Electron Energy	2291.82111004	Eh
Potential Energy	-2641.67724872	Eh
Kinetic Energy	1318.49351125	Eh
Virial Ratio	2.00355726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.31204	-38.51248	2.79956
y	5.67470	0.37228	6.04698
z	5.59001	-2.30752	3.28249
μ [Debye]			18.88100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18373747	Eh
Dispersion correction	-0.02415779	Eh
Final Single Point Energy	-1323.20789526	Eh
CPCM Dielectric	-0.11944608	Eh
Nuclear Repulsion	1853.70240699	Eh

Report data

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