tebuconazole_CONF16_water

Title:	tebuconazole_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433600
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_CONF16_water
Cl	5.231214	2.917956	-1.185845
O	-2.624913	0.695933	1.737230
N	-1.556510	-2.596842	0.610850
N	-0.284653	-2.697089	0.214885
N	-1.455049	-4.481620	-0.473469
C	-2.167675	-0.119839	0.665884
C	-3.232646	-0.097757	-0.490048
C	-0.802733	0.386457	0.175703
C	-2.042767	-1.480600	1.387496
C	-3.607020	1.354315	-0.826187
C	-2.721673	-0.743200	-1.783218
C	-4.523225	-0.803640	-0.063773
C	0.265601	0.548961	1.260151
C	1.518051	1.139417	0.678558
C	-2.234964	-3.666902	0.195842
C	1.787598	2.500759	0.781266
C	2.420944	0.340432	-0.019881
C	-0.275903	-3.834487	-0.431793
C	2.924673	3.057151	0.212485
C	3.562370	0.876212	-0.596239
C	3.804115	2.235887	-0.473228
H	-0.942487	1.355546	-0.313215
H	-0.414066	-0.280081	-0.593585
H	-1.379740	-1.362182	2.243922
H	-3.010158	-1.777030	1.790517
H	-4.128964	1.854078	-0.008820
H	-4.286904	1.363978	-1.679745
H	-2.747713	1.966296	-1.104423
H	-1.877453	-0.202637	-2.211655
H	-3.517336	-0.730278	-2.530954
H	-2.424294	-1.784253	-1.663720
H	-4.416960	-1.886578	0.004200
H	-4.892664	-0.441374	0.896584
H	-5.306265	-0.618685	-0.801575
H	0.503288	-0.419539	1.703195
H	-0.099388	1.188969	2.064807
H	-2.554008	1.619249	1.472082
H	-3.279577	-3.822438	0.412388
H	1.101966	3.145068	1.318087
H	2.232035	-0.722221	-0.115655
H	0.624371	-4.218943	-0.884827
H	3.118622	4.116868	0.307301
H	4.253664	0.239584	-1.131421

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	1.734835
O2	H37	0.963246
O2	C6	1.422087
N3	C15	1.333252
N3	C9	1.444168
N3	N4	1.335836
N4	C18	1.308412
N5	C18	1.345698
N5	C15	1.311492
C6	C7	1.571887
C6	C9	1.545314
C6	C8	1.536125
C7	C10	1.536769
C7	C11	1.532964
C7	C12	1.531527
C8	C13	1.530938
C8	H23	1.089559
C8	H22	1.094397
C9	H25	1.089101
C9	H24	1.089538
C10	H26	1.090998
C10	H27	1.091282
C10	H28	1.091029
C11	H30	1.091950
C11	H31	1.089268
C11	H29	1.090172
C12	H34	1.091656
C12	H32	1.090260
C12	H33	1.090875
C13	C14	1.501839
C13	H36	1.091008
C13	H35	1.091227
C14	C16	1.391566
C14	C17	1.393345
C15	H38	1.078100
C16	H39	1.083237
C16	C19	1.387812
C17	H40	1.083555
C17	C20	1.386399
C18	H41	1.078675
C19	H42	1.081483
C19	C21	1.384953
C20	C21	1.386466
C20	H43	1.081482

Solvation input


CPCM Dielectric	-0.02953244Eh
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	-1322.72843627	Eh
Nuclear Repulsion	1833.17307885	Eh
Electronic Energy	-3155.90151512	Eh
One Electron Energy	-5447.88143418	Eh
Two Electron Energy	2291.97991905	Eh
Potential Energy	-2640.92471367	Eh
Kinetic Energy	1318.19627739	Eh
Virial Ratio	2.00343815
Dispersion correction	-0.024120441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.43108	36.62303	-1.80805
y	-5.07351	5.98458	0.91108
z	0.97342	-0.49233	0.48109
μ [Debye]			5.28947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72843627	Eh
Final Single Point Energy	-1322.75255672
CPCM Dielectric	-0.02953244	Eh
Nuclear Repulsion	1833.17307885	Eh
Dispersion correction	-0.024120441	Eh

Report data

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