tebuconazole_CONF56_water

Title:	tebuconazole_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433584
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_CONF56_water
Cl	5.308986	2.494331	0.479199
O	-2.496009	-1.105281	1.726187
N	-1.250515	-2.488687	-0.585969
N	-0.899704	-3.115860	0.542407
N	0.456996	-3.721323	-1.131008
C	-2.314055	-0.487352	0.461017
C	-3.522658	0.495194	0.306233
C	-0.928176	0.199919	0.482157
C	-2.376349	-1.573793	-0.631311
C	-3.635439	1.396877	1.541871
C	-3.394248	1.403818	-0.918859
C	-4.841901	-0.279573	0.177554
C	-0.264032	0.633629	-0.832106
C	1.135849	1.104628	-0.554145
C	-0.431934	-2.857593	-1.568039
C	2.190944	0.199170	-0.473347
C	1.400954	2.448485	-0.308044
C	0.128002	-3.836180	0.166335
C	3.475795	0.615198	-0.158535
C	2.678689	2.885747	0.009449
C	3.707111	1.960505	0.082315
H	-0.238140	-0.491329	0.975551
H	-0.974914	1.065999	1.146505
H	-3.285530	-2.162843	-0.520408
H	-2.388921	-1.144584	-1.631367
H	-3.884129	0.841201	2.444862
H	-4.431779	2.126662	1.382955
H	-2.723710	1.964013	1.734911
H	-3.189615	0.860550	-1.843156
H	-2.622768	2.163199	-0.794475
H	-4.334007	1.938816	-1.069585
H	-4.973078	-1.013943	0.972569
H	-5.679477	0.417910	0.238074
H	-4.937050	-0.794558	-0.779868
H	-0.820326	1.433423	-1.316261
H	-0.225884	-0.187343	-1.548876
H	-1.881216	-1.852396	1.782305
H	-0.525926	-2.492117	-2.578540
H	2.014254	-0.854116	-0.660555
H	0.598444	3.174003	-0.364444
H	0.656794	-4.470480	0.859979
H	4.283065	-0.102311	-0.103346
H	2.864720	3.934603	0.196466

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	1.734500
O2	C6	1.419718
O2	H37	0.969175
N3	C9	1.451409
N3	C15	1.330649
N3	N4	1.337777
N4	C18	1.310141
N5	C15	1.314238
N5	C18	1.343327
C6	C8	1.547078
C6	C9	1.541887
C6	C7	1.565272
C7	C11	1.530666
C7	C10	1.533803
C7	C12	1.535325
C8	C13	1.535083
C8	H22	1.094263
C8	H23	1.092537
C9	H25	1.088343
C9	H24	1.088986
C10	H28	1.090943
C10	H27	1.091787
C10	H26	1.089043
C11	H30	1.089639
C11	H29	1.091485
C11	H31	1.091828
C12	H33	1.091640
C12	H32	1.090209
C12	H34	1.091293
C13	H35	1.087906
C13	C14	1.502920
C13	H36	1.090509
C14	C16	1.392698
C14	C17	1.391689
C15	H38	1.078666
C16	C19	1.386733
C16	H39	1.084287
C17	H40	1.083319
C17	C20	1.387302
C18	H41	1.078471
C19	C21	1.386134
C19	H42	1.081457
C20	C21	1.385292
C20	H43	1.081518

Solvation input


CPCM Dielectric	-0.03027650Eh
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	-1322.72890023	Eh
Nuclear Repulsion	1845.73426174	Eh
Electronic Energy	-3168.46316197	Eh
One Electron Energy	-5472.76938746	Eh
Two Electron Energy	2304.30622549	Eh
Potential Energy	-2640.92132064	Eh
Kinetic Energy	1318.19242041	Eh
Virial Ratio	2.00344144
Dispersion correction	-0.024223250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.82848	40.17281	-1.65567
y	0.90430	-0.37051	0.53379
z	-2.01152	0.51528	-1.49625
μ [Debye]			5.83227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72890023	Eh
Final Single Point Energy	-1322.75312348
CPCM Dielectric	-0.0302765	Eh
Nuclear Repulsion	1845.73426174	Eh
Dispersion correction	-0.024223250	Eh

Report data

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