tebuconazole_CONF10_gas

Title:	tebuconazole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433693
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_CONF10_gas
Cl	4.209530	3.424591	0.990200
O	-0.701540	-0.424221	1.168797
N	-1.373774	-2.844613	-0.186191
N	-1.399325	-3.315182	-1.436614
N	0.299563	-4.228121	-0.293913
C	-1.722606	-0.409123	0.195694
C	-2.830618	0.628437	0.597550
C	-1.179834	-0.114834	-1.227056
C	-2.299582	-1.832693	0.256705
C	-3.896725	0.769817	-0.494544
C	-3.526094	0.217904	1.901710
C	-2.189831	2.001527	0.838416
C	0.297693	-0.431540	-1.493708
C	1.271514	0.532240	-0.865377
C	-0.352621	-3.397332	0.481790
C	2.233090	0.096150	0.042480
C	1.250093	1.887899	-1.188109
C	-0.379523	-4.140359	-1.455908
C	3.139834	0.975404	0.615117
C	2.146192	2.781577	-0.624859
C	3.088784	2.317997	0.279378
H	-1.337634	0.937386	-1.472601
H	-1.781266	-0.666974	-1.952009
H	-2.582792	-2.070517	1.281737
H	-3.186775	-1.925503	-0.366080
H	-4.672851	1.462342	-0.164365
H	-4.393861	-0.174789	-0.720690
H	-3.495336	1.162701	-1.428603
H	-4.156128	1.034348	2.258463
H	-2.807010	-0.008578	2.689323
H	-4.180380	-0.646172	1.775899
H	-1.546550	2.005031	1.719254
H	-1.601609	2.359464	-0.008366
H	-2.967968	2.744737	1.018806
H	0.438163	-0.400930	-2.577663
H	0.554627	-1.446620	-1.196489
H	-0.142800	0.352168	1.071419
H	-0.128175	-3.165599	1.510542
H	2.274125	-0.953215	0.308124
H	0.525968	2.260038	-1.903767
H	-0.122332	-4.705763	-2.337877
H	3.879384	0.617557	1.318083
H	2.116285	3.829251	-0.890746

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	1.727973
O2	H37	0.961485
O2	C6	1.410579
N3	N4	1.336281
N3	C9	1.441270
N3	C15	1.339571
N4	C18	1.311978
N5	C15	1.310446
N5	C18	1.348737
C6	C8	1.550943
C6	C9	1.537262
C6	C7	1.570258
C7	C11	1.533968
C7	C12	1.534275
C7	C10	1.532724
C8	C13	1.534435
C8	H23	1.091850
C8	H22	1.091952
C9	H24	1.089706
C9	H25	1.087928
C10	H28	1.089925
C10	H26	1.091321
C10	H27	1.091131
C11	H29	1.091236
C11	H30	1.090280
C11	H31	1.091121
C12	H32	1.090733
C12	H34	1.091054
C12	H33	1.091404
C13	H35	1.093447
C13	H36	1.088458
C13	C14	1.507315
C14	C16	1.392482
C14	C17	1.393709
C15	H38	1.078150
C16	C19	1.386790
C16	H39	1.083244
C17	H40	1.083979
C17	C20	1.385245
C18	H41	1.078748
C19	C21	1.384876
C19	H42	1.081272
C20	C21	1.386012
C20	H43	1.081301

Total SCF energy

	Value	Units
Total Energy	-1322.71228003	Eh
Nuclear Repulsion	1887.02981722	Eh
Electronic Energy	-3209.74209725	Eh
One Electron Energy	-5555.38073944	Eh
Two Electron Energy	2345.63864219	Eh
Potential Energy	-2640.90048674	Eh
Kinetic Energy	1318.18820671	Eh
Virial Ratio	2.00343204
Dispersion correction	-0.025717748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.07851	32.94460	-1.13391
y	-1.86625	2.76462	0.89837
z	-1.45968	1.47375	0.01407
μ [Debye]			3.67729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71228003	Eh
Final Single Point Energy	-1322.73799778
Nuclear Repulsion	1887.02981722	Eh
Dispersion correction	-0.025717748	Eh

Report data

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