tebuconazole_CONF34_gas

Title:	tebuconazole_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466780
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_CONF34_gas
Cl	-4.759347	1.982849	-1.959726
O	0.419731	-0.390425	-0.289522
N	1.730239	-2.422582	1.010135
N	0.733726	-2.852230	0.230734
N	1.962924	-4.579498	0.726656
C	1.546931	0.063973	0.451478
C	2.745776	0.318883	-0.519716
C	1.211965	1.323202	1.280541
C	1.822094	-1.045196	1.495575
C	3.929586	0.952862	0.219064
C	3.233196	-0.976945	-1.179684
C	2.304923	1.264257	-1.645506
C	-0.183850	1.390198	1.913093
C	-1.328723	1.545964	0.941407
C	2.451552	-3.497642	1.304624
C	-1.326852	2.549255	-0.026857
C	-2.431811	0.697148	0.997854
C	0.906978	-4.154341	0.058812
C	-2.378134	2.690785	-0.920077
C	-3.492859	0.829878	0.118036
C	-3.457814	1.824026	-0.848460
H	1.357932	2.210941	0.664654
H	1.954580	1.415838	2.077292
H	2.822232	-0.940648	1.911142
H	1.112115	-0.959264	2.319774
H	3.707433	1.949055	0.599940
H	4.772232	1.058613	-0.464335
H	4.289036	0.348724	1.055745
H	2.433162	-1.524212	-1.679788
H	3.744172	-1.645313	-0.484434
H	3.966638	-0.735485	-1.949196
H	3.160204	1.492679	-2.281544
H	1.545880	0.817590	-2.287144
H	1.926210	2.221406	-1.285305
H	-0.181183	2.245160	2.594245
H	-0.373056	0.522612	2.551103
H	0.150141	-2.121261	-0.201195
H	3.322447	-3.460176	1.941053
H	-0.504062	3.252211	-0.084332
H	-2.472436	-0.079773	1.752103
H	0.254809	-4.758418	-0.552565
H	-2.361768	3.477784	-1.661229
H	-4.343855	0.166036	0.183019
H	-0.173872	0.337684	-0.515166

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	1.718757
O2	H44	0.966138
O2	C6	1.423425
N3	C9	1.463312
N3	C15	1.327694
N3	N4	1.336077
N4	C18	1.324789
N4	H37	1.030267
N5	C15	1.320309
N5	C18	1.319771
C6	C7	1.563786
C6	C9	1.547937
C6	C8	1.544411
C7	C12	1.534759
C7	C10	1.532688
C7	C11	1.533723
C8	H22	1.090277
C8	C13	1.533920
C8	H23	1.093101
C9	H24	1.088073
C9	H25	1.091219
C10	H27	1.090078
C10	H28	1.092805
C10	H26	1.089412
C11	H31	1.090132
C11	H30	1.091414
C11	H29	1.090715
C12	H32	1.090058
C12	H34	1.090551
C12	H33	1.089659
C13	H35	1.093131
C13	C14	1.509692
C13	H36	1.093417
C14	C16	1.394321
C14	C17	1.393010
C15	H38	1.079307
C16	C19	1.386747
C16	H39	1.083713
C17	C20	1.384745
C17	H40	1.083581
C18	H41	1.078895
C19	H42	1.081176
C19	C21	1.386401
C20	C21	1.386965
C20	H43	1.081251

Total SCF energy

	Value	Units
Total Energy	-1323.08131389	Eh
Nuclear Repulsion	1896.62207247	Eh
Electronic Energy	-3219.70338636	Eh
One Electron Energy	-5553.11961779	Eh
Two Electron Energy	2333.41623143	Eh
Potential Energy	-2641.60741129	Eh
Kinetic Energy	1318.52609740	Eh
Virial Ratio	2.00345478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.86067	-32.42118	2.43949
y	2.19492	-4.21392	-2.01899
z	6.48841	-5.18779	1.30062
μ [Debye]			8.70137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.08131389	Eh
Dispersion correction	-0.0257592	Eh
Final Single Point Energy	-1323.1070731	Eh
Nuclear Repulsion	1896.62207247	Eh

Report data

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