tebuconazole_CONF26_gas

Title:	tebuconazole_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433681
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF26_gas
Cl	5.054374	0.608095	-0.600628
O	-1.512941	0.468237	1.467503
N	-0.651072	-1.915191	-0.004310
N	-0.424807	-2.056314	1.303836
N	-0.383197	-4.052295	0.301952
C	-1.847360	0.330069	0.110365
C	-3.345673	-0.131401	-0.022942
C	-1.648192	1.715345	-0.560255
C	-0.841788	-0.610769	-0.603081
C	-4.252136	0.823908	0.766983
C	-3.801195	-0.143421	-1.485347
C	-3.583371	-1.531513	0.560153
C	-0.580831	2.626210	0.060737
C	0.837681	2.147563	-0.078745
C	-0.617404	-3.117433	-0.586919
C	1.500572	2.265822	-1.298051
C	1.518377	1.553390	0.979646
C	-0.275950	-3.353944	1.444614
C	2.792980	1.797249	-1.469207
C	2.812941	1.080869	0.828105
C	3.442447	1.201371	-0.399695
H	-2.582385	2.275492	-0.534891
H	-1.427759	1.576253	-1.623669
H	-1.150832	-0.777971	-1.634180
H	0.131122	-0.121742	-0.638564
H	-5.285600	0.477640	0.707331
H	-4.243750	1.845514	0.385805
H	-3.973867	0.858725	1.818876
H	-4.851673	-0.433260	-1.544494
H	-3.247332	-0.863695	-2.091330
H	-3.714007	0.832444	-1.964618
H	-3.136491	-2.329195	-0.031556
H	-3.222510	-1.622001	1.584475
H	-4.655713	-1.733298	0.584364
H	-0.817137	2.797289	1.109795
H	-0.668253	3.597631	-0.434058
H	-1.173683	-0.375842	1.804338
H	-0.768047	-3.264022	-1.645548
H	0.997642	2.735376	-2.136060
H	1.023460	1.443252	1.935094
H	-0.083691	-3.805492	2.404916
H	3.293418	1.898203	-2.422472
H	3.326406	0.616808	1.658901

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	1.729352
O2	C6	1.404546
O2	H37	0.970063
N3	C15	1.336395
N3	N4	1.335050
N3	C9	1.447901
N4	C18	1.313705
N5	C18	1.343455
N5	C15	1.311073
C6	C7	1.573425
C6	C8	1.551898
C6	C9	1.550921
C7	C10	1.535667
C7	C12	1.535192
C7	C11	1.531755
C8	H23	1.094891
C8	H22	1.089552
C8	C13	1.534459
C9	H24	1.089325
C9	H25	1.089477
C10	H27	1.090434
C10	H28	1.088634
C10	H26	1.091562
C11	H30	1.092142
C11	H29	1.091334
C11	H31	1.090695
C12	H32	1.089090
C12	H33	1.089791
C12	H34	1.091431
C13	H35	1.088867
C13	C14	1.503574
C13	H36	1.093674
C14	C17	1.391611
C14	C16	1.392881
C15	H38	1.079295
C16	C19	1.385342
C16	H39	1.084287
C17	C20	1.386411
C17	H40	1.081644
C18	H41	1.078443
C19	C21	1.385905
C19	H42	1.081362
C20	C21	1.385024
C20	H43	1.081305

Total SCF energy

	Value	Units
Total Energy	-1322.71083843	Eh
Nuclear Repulsion	1897.05649101	Eh
Electronic Energy	-3219.76732944	Eh
One Electron Energy	-5575.69629417	Eh
Two Electron Energy	2355.92896473	Eh
Potential Energy	-2640.89813121	Eh
Kinetic Energy	1318.18729278	Eh
Virial Ratio	2.00343164
Dispersion correction	-0.025574313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.01089	40.05317	-0.95773
y	4.28562	-3.73896	0.54666
z	-1.75523	0.96647	-0.78876
μ [Debye]			3.44619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71083843	Eh
Final Single Point Energy	-1322.73641274
Nuclear Repulsion	1897.05649101	Eh
Dispersion correction	-0.025574313	Eh

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