tebuconazole_CONF84_gas

Title:	tebuconazole_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206528
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_CONF84_gas
Cl	4.806184	4.564893	-0.890008
O	-1.242044	-0.720842	1.783385
N	-1.872723	-3.159789	0.193479
N	-2.048513	-3.444053	1.486368
N	-3.231528	-4.856907	0.219958
C	-1.371509	-0.689500	0.383252
C	-2.804419	-0.177498	-0.029661
C	-0.288281	0.293086	-0.105251
C	-1.013205	-2.070787	-0.209175
C	-3.928770	-0.904620	0.723040
C	-2.943457	1.310670	0.325069
C	-3.055593	-0.340173	-1.532423
C	1.163551	-0.106771	0.184252
C	2.096280	1.042576	-0.077150
C	-2.583583	-4.015228	-0.548478
C	2.227204	2.075029	0.848029
C	2.822389	1.129339	-1.259139
C	-2.874478	-4.465238	1.455718
C	3.054629	3.158907	0.607189
C	3.656880	2.206085	-1.518959
C	3.767209	3.217970	-0.580640
H	-0.464446	1.247384	0.391384
H	-0.399324	0.485642	-1.175625
H	-1.017530	-2.036492	-1.297997
H	-0.002978	-2.334976	0.103828
H	-4.882113	-0.438473	0.467540
H	-3.817853	-0.821035	1.803700
H	-4.029534	-1.957490	0.467362
H	-3.982058	1.621366	0.201582
H	-2.343784	1.957964	-0.315094
H	-2.666533	1.501872	1.362261
H	-2.278175	0.121588	-2.143761
H	-3.143359	-1.386135	-1.832168
H	-3.997671	0.138584	-1.804684
H	1.474840	-0.952423	-0.433515
H	1.249064	-0.425975	1.225017
H	-1.598453	-1.555187	2.119787
H	-2.598972	-3.990461	-1.627387
H	1.674826	2.030600	1.779580
H	2.743868	0.338235	-1.995754
H	-3.226138	-4.941153	2.357322
H	3.148820	3.950440	1.337950
H	4.218204	2.255206	-2.441934

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	1.728982
O2	C6	1.406455
O2	H37	0.967639
N3	C9	1.444585
N3	C15	1.337011
N3	N4	1.335391
N4	C18	1.313764
N5	C18	1.344616
N5	C15	1.311011
C6	C7	1.576666
C6	C9	1.545091
C6	C8	1.541912
C7	C11	1.536167
C7	C10	1.536044
C7	C12	1.532268
C8	C13	1.533465
C8	H23	1.093210
C8	H22	1.090122
C9	H25	1.090103
C9	H24	1.089371
C10	H26	1.091529
C10	H27	1.089548
C10	H28	1.088145
C11	H29	1.091088
C11	H31	1.090418
C11	H30	1.090140
C12	H33	1.091598
C12	H32	1.091483
C12	H34	1.091259
C13	C14	1.503101
C13	H35	1.092549
C13	H36	1.091969
C14	C16	1.392500
C14	C17	1.389914
C15	H38	1.079303
C16	C19	1.384712
C16	H39	1.083920
C17	C20	1.386818
C17	H40	1.083796
C18	H41	1.078448
C19	C21	1.386433
C19	H42	1.081392
C20	C21	1.384387
C20	H43	1.081379

Total SCF energy

	Value	Units
Total Energy	-1322.71365674	Eh
Nuclear Repulsion	1802.10634769	Eh
Electronic Energy	-3124.82000443	Eh
One Electron Energy	-5385.46136715	Eh
Two Electron Energy	2260.64136272	Eh
Potential Energy	-2640.89291573	Eh
Kinetic Energy	1318.17925899	Eh
Virial Ratio	2.00343989
Dispersion correction	-0.023238279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.79795	30.50183	-0.29612
y	-11.35511	11.09934	-0.25576
z	-0.51259	-0.19528	-0.70787
μ [Debye]			2.05584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71365674	Eh
Final Single Point Energy	-1322.73689502
Nuclear Repulsion	1802.10634769	Eh
Dispersion correction	-0.023238279	Eh

Report data

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