tebuconazole_CONF17_gas

Title:	tebuconazole_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466777
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_CONF17_gas
Cl	-4.787345	0.414576	1.692349
O	2.665365	-0.374836	-1.499897
N	0.481449	-1.416566	-0.221013
N	0.746418	-2.087787	-1.348658
N	-1.260489	-2.646903	-0.716448
C	2.351011	0.319433	-0.294681
C	3.666558	0.597054	0.523955
C	1.617942	1.628153	-0.633622
C	1.491587	-0.666303	0.523584
C	4.481213	1.726655	-0.123069
C	3.343397	1.011149	1.965234
C	4.567853	-0.645891	0.562569
C	0.277231	1.559298	-1.366610
C	-0.960874	1.253419	-0.560555
C	-0.742236	-1.784462	0.140801
C	-1.101200	1.611335	0.777369
C	-2.049081	0.647472	-1.184939
C	-0.328198	-2.809283	-1.634066
C	-2.271409	1.352435	1.477640
C	-3.226666	0.385509	-0.504841
C	-3.333643	0.734966	0.834018
H	2.287640	2.209577	-1.270436
H	1.516533	2.230146	0.270679
H	2.122795	-1.409561	1.010382
H	0.942644	-0.136586	1.298385
H	5.446963	1.805138	0.376113
H	4.004082	2.702020	-0.038437
H	4.704181	1.550850	-1.179368
H	4.262669	1.295134	2.477279
H	2.905572	0.203875	2.554679
H	2.677270	1.873250	2.022229
H	4.937639	-0.930311	-0.421594
H	5.441131	-0.433657	1.179432
H	4.094182	-1.524860	1.002416
H	0.346774	0.868074	-2.210592
H	0.126045	2.539851	-1.827712
H	1.605089	-1.850409	-1.848620
H	-1.225350	-1.405628	1.029717
H	-0.302499	2.124078	1.299668
H	-1.982934	0.376386	-2.232442
H	-0.398665	-3.434590	-2.510564
H	-2.363426	1.648490	2.513884
H	-4.056894	-0.087184	-1.010916
H	3.271010	0.151644	-2.031882

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	1.718322
O2	H44	0.962806
O2	C6	1.425964
N3	C9	1.462087
N3	C15	1.328029
N3	N4	1.338779
N4	C18	1.325449
N4	H37	1.021580
N5	C15	1.321842
N5	C18	1.318164
C6	C9	1.542674
C6	C7	1.574135
C6	C8	1.537862
C7	C11	1.534012
C7	C10	1.535676
C7	C12	1.535818
C8	H23	1.091073
C8	H22	1.091825
C8	C13	1.529548
C9	H24	1.089875
C9	H25	1.087316
C10	H27	1.089107
C10	H28	1.093796
C10	H26	1.089961
C11	H29	1.089908
C11	H31	1.090959
C11	H30	1.091250
C12	H34	1.091062
C12	H33	1.090036
C12	H32	1.089134
C13	H36	1.094055
C13	H35	1.093130
C13	C14	1.508705
C14	C16	1.392062
C14	C17	1.393277
C15	H38	1.080318
C16	C19	1.388091
C16	H39	1.083340
C17	H40	1.084032
C17	C20	1.384870
C18	H41	1.078992
C19	H42	1.081627
C19	C21	1.387032
C20	H43	1.081124
C20	C21	1.387843

Total SCF energy

	Value	Units
Total Energy	-1323.08019607	Eh
Nuclear Repulsion	1950.06140713	Eh
Electronic Energy	-3273.14160320	Eh
One Electron Energy	-5659.74876835	Eh
Two Electron Energy	2386.60716515	Eh
Potential Energy	-2641.61072564	Eh
Kinetic Energy	1318.53052957	Eh
Virial Ratio	2.00345056

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	43.89664	-41.07383	2.82281
y	8.07138	-9.09271	-1.02133
z	-2.56935	1.32797	-1.24138
μ [Debye]			8.25690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.08019607	Eh
Dispersion correction	-0.0279312	Eh
Final Single Point Energy	-1323.10812726	Eh
Nuclear Repulsion	1950.06140713	Eh

Report data

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