tebuconazole_CONF2_gas

Title:	tebuconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465787
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_CONF2_gas
Cl	4.914865	-0.408612	-0.366878
O	-1.601197	-0.412352	-1.307641
N	-0.419815	1.706036	0.035216
N	0.121402	2.328373	1.095442
N	1.656323	1.812539	-0.355791
C	-2.247838	0.019247	-0.125548
C	-3.803639	-0.110518	-0.281901
C	-1.723511	-0.739643	1.132417
C	-1.866214	1.501154	-0.034681
C	-4.305257	0.617327	-1.537065
C	-4.178031	-1.593775	-0.422910
C	-4.544376	0.467087	0.929464
C	-0.780912	-1.924881	0.885125
C	0.640760	-1.560042	0.550368
C	0.500059	1.376119	-0.845167
C	1.197620	-1.805397	-0.701691
C	1.463031	-1.005390	1.530132
C	1.388193	2.381862	0.848140
C	2.515994	-1.479501	-0.986416
C	2.784369	-0.679157	1.268701
C	3.299703	-0.900889	-0.000039
H	-2.569337	-1.116742	1.705168
H	-1.228321	-0.046438	1.818706
H	-2.232767	2.057815	-0.895602
H	-2.262275	1.959717	0.866945
H	-3.786087	0.305607	-2.442707
H	-4.227650	1.702825	-1.459843
H	-5.363780	0.401447	-1.682722
H	-3.791159	-2.052122	-1.337525
H	-5.261576	-1.691449	-0.486672
H	-3.858363	-2.203955	0.422302
H	-4.402407	1.543718	1.035599
H	-5.616441	0.311558	0.807963
H	-4.266335	-0.001053	1.873780
H	-1.185268	-2.602471	0.129958
H	-0.767274	-2.513278	1.805883
H	-1.934608	-1.277312	-1.562225
H	0.345150	0.868349	-1.780418
H	0.602261	-2.275647	-1.473847
H	2.566918	1.664069	-0.770124
H	2.130392	2.816492	1.496280
H	2.933982	-1.688948	-1.962074
H	3.413536	-0.270922	2.048793
H	1.074990	-0.843923	2.529380

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	1.727905
O2	C6	1.414838
O2	H37	0.961318
N3	N4	1.343242
N3	C15	1.315328
N3	C9	1.462509
N4	C18	1.291812
N5	H40	1.011384
N5	C15	1.329247
N5	C18	1.358482
C6	C9	1.532952
C6	C7	1.569013
C6	C8	1.559907
C7	C11	1.536263
C7	C10	1.535192
C7	C12	1.532881
C8	H22	1.088884
C8	H23	1.093956
C8	C13	1.534417
C9	H25	1.086312
C9	H24	1.088769
C10	H27	1.091005
C10	H28	1.090088
C10	H26	1.089447
C11	H29	1.093742
C11	H30	1.089805
C11	H31	1.090363
C12	H32	1.091125
C12	H33	1.090080
C12	H34	1.090043
C13	H35	1.092204
C13	C14	1.505431
C13	H36	1.092791
C14	C17	1.394169
C14	C16	1.392101
C15	H38	1.075417
C16	C19	1.387583
C16	H39	1.082503
C17	C20	1.385896
C17	H44	1.084041
C18	H41	1.076962
C19	C21	1.386337
C19	H42	1.081892
C20	H43	1.082151
C20	C21	1.387240

Total SCF energy

	Value	Units
Total Energy	-1323.09351078	Eh
Nuclear Repulsion	1974.61661110	Eh
Electronic Energy	-3297.71012189	Eh
One Electron Energy	-5709.07849524	Eh
Two Electron Energy	2411.36837335	Eh
Potential Energy	-2641.63053779	Eh
Kinetic Energy	1318.53702701	Eh
Virial Ratio	2.00345571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-44.60830	44.02154	-0.58677
y	-3.45017	4.74250	1.29233
z	0.84956	-1.25500	-0.40544
μ [Debye]			3.75188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.09351078	Eh
Dispersion correction	-0.02924505	Eh
Final Single Point Energy	-1323.12275583	Eh
Nuclear Repulsion	1974.6166111	Eh

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