tebuconazole_CONF32_gas

Title:	tebuconazole_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206555
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_CONF32_gas
Cl	5.006444	2.561057	-1.782784
O	-2.545306	-0.160102	1.815725
N	-1.276349	-2.490362	0.699217
N	-0.229558	-2.809556	-0.068541
N	0.122574	-3.470107	2.044465
C	-2.394476	-0.274668	0.414628
C	-3.614330	0.396036	-0.312648
C	-1.058642	0.335335	-0.077485
C	-2.418273	-1.790395	0.166860
C	-4.922281	-0.339440	0.005804
C	-3.780122	1.843212	0.171524
C	-3.423126	0.412583	-1.833102
C	0.090974	0.394944	0.936077
C	1.331325	0.936891	0.280562
C	-1.048644	-2.889938	1.957387
C	1.720141	2.260387	0.449676
C	2.103978	0.126084	-0.547349
C	0.583693	-3.393855	0.780370
C	2.846163	2.769932	-0.179931
C	3.232006	0.616278	-1.183166
C	3.597430	1.940575	-0.994578
H	-1.220304	1.356286	-0.431427
H	-0.720896	-0.217395	-0.957037
H	-3.308444	-2.222021	0.623875
H	-2.450937	-2.010586	-0.897975
H	-5.771536	0.238718	-0.362324
H	-5.059100	-0.476056	1.078952
H	-4.982455	-1.317124	-0.474397
H	-2.881319	2.448341	0.039719
H	-4.080735	1.895108	1.219372
H	-4.569773	2.333011	-0.399806
H	-3.295758	-0.586990	-2.251167
H	-4.304921	0.842706	-2.311074
H	-2.566762	1.010717	-2.143822
H	0.304272	-0.582525	1.366827
H	-0.172292	1.042225	1.776461
H	-2.371899	0.745532	2.083693
H	-1.752074	-2.736290	2.759994
H	1.138959	2.912778	1.091213
H	1.815123	-0.907705	-0.698163
H	1.539862	-3.787452	0.472604
H	3.137521	3.801185	-0.034492
H	3.825645	-0.026270	-1.818983

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	1.729620
O2	C6	1.413842
O2	H37	0.960234
N3	C9	1.441301
N3	C15	1.339590
N3	N4	1.336828
N4	C18	1.312796
N5	C18	1.347732
N5	C15	1.309935
C6	C7	1.570611
C6	C8	1.548784
C6	C9	1.536029
C7	C11	1.535001
C7	C10	1.533973
C7	C12	1.532519
C8	C13	1.533779
C8	H22	1.092589
C8	H23	1.092334
C9	H24	1.089756
C9	H25	1.087853
C10	H26	1.091338
C10	H28	1.090908
C10	H27	1.090427
C11	H29	1.091513
C11	H30	1.091351
C11	H31	1.090812
C12	H33	1.091341
C12	H32	1.090939
C12	H34	1.089803
C13	C14	1.503954
C13	H36	1.092944
C13	H35	1.089260
C14	C17	1.392780
C14	C16	1.389755
C15	H38	1.078239
C16	C19	1.387071
C16	H39	1.083954
C17	C20	1.384558
C17	H40	1.083929
C18	H41	1.078841
C19	C21	1.384155
C19	H42	1.081446
C20	C21	1.386673
C20	H43	1.081452

Total SCF energy

	Value	Units
Total Energy	-1322.71217949	Eh
Nuclear Repulsion	1844.94341002	Eh
Electronic Energy	-3167.65558951	Eh
One Electron Energy	-5471.32394195	Eh
Two Electron Energy	2303.66835245	Eh
Potential Energy	-2640.89371609	Eh
Kinetic Energy	1318.18153660	Eh
Virial Ratio	2.00343704
Dispersion correction	-0.024195438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.76565	39.94892	-1.81673
y	-0.55092	1.32232	0.77140
z	1.96572	-2.08522	-0.11950
μ [Debye]			5.02598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71217949	Eh
Final Single Point Energy	-1322.73637492
Nuclear Repulsion	1844.94341002	Eh
Dispersion correction	-0.024195438	Eh

Report data

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