tebuconazole_CONF8_water

Title:	tebuconazole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206359
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF8_water
Cl	3.999472	3.481165	1.611092
O	-0.702421	-0.749643	1.084847
N	-1.525733	-2.838684	-0.705546
N	-1.514914	-3.081047	-2.019613
N	0.012832	-4.352086	-0.979199
C	-1.670012	-0.479065	0.087884
C	-2.697670	0.581055	0.614170
C	-1.023223	-0.011458	-1.242879
C	-2.374671	-1.828338	-0.114010
C	-1.949253	1.828756	1.099606
C	-3.683946	1.000685	-0.479992
C	-3.502011	0.034610	1.798906
C	0.464426	-0.334262	-1.439787
C	1.377704	0.597757	-0.684998
C	-0.608819	-3.595598	-0.104993
C	2.210725	0.151099	0.337490
C	1.394527	1.958755	-0.991867
C	-0.579589	-3.989048	-2.130868
C	3.021847	1.027735	1.046597
C	2.196867	2.849128	-0.298233
C	3.002947	2.373781	0.725293
H	-1.135584	1.067348	-1.357805
H	-1.586306	-0.435474	-2.075744
H	-2.720276	-2.221042	0.841087
H	-3.243677	-1.724267	-0.759108
H	-1.300170	2.266289	0.338505
H	-1.342424	1.633997	1.986259
H	-2.667450	2.600465	1.381244
H	-4.419043	1.692970	-0.065039
H	-4.241644	0.156935	-0.890126
H	-3.201026	1.513338	-1.312105
H	-4.095411	0.836479	2.242074
H	-4.205134	-0.746454	1.505226
H	-2.859743	-0.365457	2.584435
H	0.676199	-0.230391	-2.506689
H	0.698148	-1.368250	-1.185340
H	-0.139264	0.021405	1.207226
H	-0.440427	-3.582467	0.959361
H	2.231889	-0.900772	0.594784
H	0.770079	2.339419	-1.791539
H	-0.324390	-4.418109	-3.087234
H	3.654441	0.659387	1.842680
H	2.191352	3.900037	-0.553889

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	1.733205
O2	C6	1.415408
O2	H37	0.962620
N3	C9	1.446171
N3	N4	1.336274
N3	C15	1.332034
N4	C18	1.308310
N5	C18	1.345028
N5	C15	1.312616
C6	C7	1.567454
C6	C8	1.551748
C6	C9	1.535527
C7	C10	1.533797
C7	C12	1.532699
C7	C11	1.531672
C8	C13	1.534951
C8	H23	1.091108
C8	H22	1.090713
C9	H24	1.088976
C9	H25	1.087269
C10	H27	1.091937
C10	H26	1.091796
C10	H28	1.091174
C11	H29	1.091701
C11	H30	1.091399
C11	H31	1.090155
C12	H32	1.091566
C12	H33	1.091188
C12	H34	1.090696
C13	C14	1.507462
C13	H35	1.092665
C13	H36	1.090184
C14	C17	1.395266
C14	C16	1.392447
C15	H38	1.077672
C16	C19	1.388972
C16	H39	1.083089
C17	C20	1.384789
C17	H40	1.083658
C18	H41	1.078821
C19	C21	1.383992
C19	H42	1.081482
C20	C21	1.386840
C20	H43	1.081573

Solvation input


CPCM Dielectric	-0.02614735Eh
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	-1322.72740345	Eh
Nuclear Repulsion	1883.84210792	Eh
Electronic Energy	-3206.56951137	Eh
One Electron Energy	-5549.06174054	Eh
Two Electron Energy	2342.49222917	Eh
Potential Energy	-2640.93565992	Eh
Kinetic Energy	1318.20825648	Eh
Virial Ratio	2.00342825
Dispersion correction	-0.025645744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.83042	30.29104	-1.53938
y	-1.97743	3.19420	1.21677
z	-2.33339	2.51927	0.18588
μ [Debye]			5.00983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72740345	Eh
Final Single Point Energy	-1322.75304919
CPCM Dielectric	-0.02614735	Eh
Nuclear Repulsion	1883.84210792	Eh
Dispersion correction	-0.025645744	Eh

Report data

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