tebuconazole_CONF1_gas

Title:	tebuconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465745
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_CONF1_gas
Cl	-4.897242	-0.198878	0.154751
O	1.563909	0.077099	-1.258026
N	0.622996	-1.541852	0.487985
N	-0.442780	-1.555326	-0.316251
N	0.126419	-3.625850	0.032855
C	1.990808	0.539461	0.002399
C	3.529915	0.313526	0.185566
C	1.610707	2.025156	0.221141
C	1.175182	-0.307892	1.026448
C	4.300219	0.960452	-0.975418
C	4.023030	0.932556	1.497755
C	3.878930	-1.179316	0.188653
C	0.416033	2.549451	-0.586372
C	-0.903719	1.851230	-0.397151
C	0.939609	-2.816098	0.684675
C	-1.545737	1.839762	0.840574
C	-1.550478	1.232883	-1.466860
C	-0.718716	-2.821156	-0.583705
C	-2.766124	1.207544	1.020614
C	-2.784615	0.609712	-1.308758
C	-3.383884	0.586289	-0.056969
H	2.453733	2.667559	-0.035645
H	1.448374	2.202675	1.288701
H	1.782636	-0.593796	1.882353
H	0.330106	0.252093	1.422307
H	5.370564	0.906374	-0.777193
H	4.067974	2.016545	-1.118843
H	4.151245	0.441694	-1.925426
H	3.945737	2.019177	1.509113
H	5.075242	0.689169	1.646187
H	3.493057	0.555976	2.375844
H	3.459973	-1.710460	-0.666924
H	4.960967	-1.304547	0.142964
H	3.566634	-1.681857	1.106899
H	0.666093	2.554983	-1.648286
H	0.291987	3.601993	-0.318168
H	-0.854442	-0.690823	-0.679507
H	1.760133	-3.122049	1.313724
H	-1.096785	2.350378	1.685716
H	-1.100731	1.259132	-2.452030
H	-1.535505	-3.121451	-1.221011
H	-3.246334	1.213343	1.989623
H	-3.282980	0.163755	-2.159562
H	2.076961	0.507924	-1.948204

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	1.718012
O2	C6	1.408791
O2	H44	0.961862
N3	C9	1.455166
N3	C15	1.327642
N3	N4	1.335236
N4	H37	1.024103
N4	C18	1.322875
N5	C15	1.319790
N5	C18	1.319823
C6	C9	1.559464
C6	C8	1.549069
C6	C7	1.566348
C7	C12	1.533101
C7	C10	1.536153
C7	C11	1.532384
C8	H23	1.094326
C8	H22	1.090557
C8	C13	1.534343
C9	H24	1.087803
C9	H25	1.088320
C10	H27	1.090798
C10	H26	1.089888
C10	H28	1.092620
C11	H30	1.090146
C11	H29	1.089426
C11	H31	1.092577
C12	H34	1.092361
C12	H32	1.090711
C12	H33	1.090218
C13	H36	1.093236
C13	C14	1.505012
C13	H35	1.090973
C14	C17	1.394607
C14	C16	1.394375
C15	H38	1.078225
C16	H39	1.084690
C16	C19	1.386167
C17	C20	1.391558
C17	H40	1.083292
C18	H41	1.078647
C19	H42	1.081487
C19	C21	1.388802
C20	C21	1.388037
C20	H43	1.082180

Total SCF energy

	Value	Units
Total Energy	-1323.08124209	Eh
Nuclear Repulsion	1956.24315006	Eh
Electronic Energy	-3279.32439214	Eh
One Electron Energy	-5671.78428713	Eh
Two Electron Energy	2392.45989499	Eh
Potential Energy	-2641.60547609	Eh
Kinetic Energy	1318.52423400	Eh
Virial Ratio	2.00345614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.54500	-40.83978	1.70522
y	10.60978	-10.78795	-0.17817
z	1.54878	-1.41974	0.12904
μ [Debye]			4.37024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.08124209	Eh
Dispersion correction	-0.02792486	Eh
Final Single Point Energy	-1323.10916695	Eh
Nuclear Repulsion	1956.24315006	Eh

Report data

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