tebuconazole_CONF6_gas

Title:	tebuconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466784
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF6_gas
Cl	-4.761381	-0.458174	-0.737602
O	1.517888	0.465572	-1.181777
N	0.708864	-1.665494	0.393264
N	-0.177204	-1.469615	-0.591224
N	-1.092476	-2.826808	0.844193
C	2.203074	0.316430	0.055030
C	3.712150	0.702981	-0.126908
C	1.521569	1.120562	1.201359
C	2.089487	-1.188660	0.336349
C	4.527870	0.389760	1.132533
C	4.348240	-0.047416	-1.305415
C	3.817297	2.207191	-0.418421
C	0.447547	2.138952	0.797983
C	-0.871654	1.530641	0.403078
C	0.122651	-2.504421	1.240963
C	-1.393742	1.661399	-0.880303
C	-1.619019	0.822369	1.341010
C	-1.263836	-2.161813	-0.284688
C	-2.598231	1.072133	-1.236405
C	-2.825124	0.228073	1.007141
C	-3.302374	0.342179	-0.291175
H	2.284299	1.650639	1.769583
H	1.073675	0.437000	1.928551
H	2.602311	-1.775077	-0.426064
H	2.523830	-1.432110	1.303556
H	4.590666	-0.680175	1.339176
H	4.152463	0.883618	2.028861
H	5.553804	0.731162	0.995397
H	5.357668	0.329280	-1.470734
H	3.800850	0.084000	-2.237794
H	4.453898	-1.118416	-1.125241
H	4.866342	2.486888	-0.512651
H	3.353079	2.496215	-1.365392
H	3.396636	2.831833	0.369736
H	0.808852	2.811445	0.015571
H	0.284675	2.785458	1.663742
H	0.013910	-0.734947	-1.274740
H	0.614546	-2.870401	2.129296
H	-0.866454	2.249203	-1.622387
H	-1.267283	0.740964	2.363303
H	-2.151865	-2.167000	-0.897649
H	-2.991267	1.190432	-2.237217
H	-3.393523	-0.315484	1.749580
H	1.630114	1.359917	-1.517395

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.722952
O2	H44	0.961814
O2	C6	1.421765
N3	C15	1.328924
N3	N4	1.338918
N3	C9	1.461756
N4	C18	1.324338
N4	H37	1.021497
N5	C15	1.318292
N5	C18	1.321346
C6	C9	1.535363
C6	C7	1.568386
C6	C8	1.557289
C7	C12	1.535801
C7	C11	1.535117
C7	C10	1.532873
C8	H23	1.093926
C8	H22	1.088861
C8	C13	1.534064
C9	H25	1.087847
C9	H24	1.090022
C10	H26	1.091515
C10	H27	1.090060
C10	H28	1.089909
C11	H29	1.090034
C11	H31	1.091177
C11	H30	1.089145
C12	H34	1.090103
C12	H32	1.089773
C12	H33	1.093521
C13	C14	1.505418
C13	H36	1.092720
C13	H35	1.093141
C14	C17	1.392810
C14	C16	1.391668
C15	H38	1.079369
C16	H39	1.083621
C16	C19	1.387385
C17	H40	1.084172
C17	C20	1.385404
C18	H41	1.079048
C19	C21	1.386402
C19	H42	1.081710
C20	C21	1.387953
C20	H43	1.081549

Total SCF energy

	Value	Units
Total Energy	-1323.08244291	Eh
Nuclear Repulsion	1977.43588138	Eh
Electronic Energy	-3300.51832429	Eh
One Electron Energy	-5714.08508121	Eh
Two Electron Energy	2413.56675692	Eh
Potential Energy	-2641.61322315	Eh
Kinetic Energy	1318.53078024	Eh
Virial Ratio	2.00345207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	44.86590	-42.43897	2.42693
y	11.86228	-12.34564	-0.48336
z	3.58539	-3.42500	0.16039
μ [Debye]			6.30313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.08244291	Eh
Dispersion correction	-0.02919897	Eh
Final Single Point Energy	-1323.11164187	Eh
Nuclear Repulsion	1977.43588138	Eh

Report data

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