tebuconazole_CONF129_gas

Title:	tebuconazole_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433690
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_CONF129_gas
Cl	5.222186	2.822697	-1.024530
O	-2.493393	-0.435003	1.700730
N	-1.346220	-2.603519	0.053243
N	-1.122197	-2.951418	1.324425
N	0.503196	-3.746356	0.009041
C	-2.417659	-0.365228	0.298953
C	-3.675215	0.447906	-0.161232
C	-1.111746	0.329692	-0.176312
C	-2.490429	-1.791381	-0.290171
C	-3.751935	1.769031	0.615636
C	-3.624557	0.766253	-1.659427
C	-4.968799	-0.327357	0.124613
C	0.088937	0.197159	0.751446
C	1.348839	0.866389	0.259316
C	-0.363224	-3.082582	-0.716843
C	1.419081	1.627065	-0.901390
C	2.516088	0.725696	1.009742
C	-0.001209	-3.633456	1.250335
C	2.603860	2.230751	-1.302675
C	3.704813	1.319029	0.627891
C	3.742023	2.074707	-0.534671
H	-1.302973	1.396528	-0.304079
H	-0.851043	-0.037753	-1.174718
H	-3.376334	-2.309191	0.075408
H	-2.544872	-1.759864	-1.377484
H	-4.602425	2.351858	0.257385
H	-2.865739	2.391028	0.485382
H	-3.888308	1.603954	1.682370
H	-3.559621	-0.127667	-2.283486
H	-2.790988	1.417192	-1.924641
H	-4.538090	1.285213	-1.953793
H	-5.002842	-0.689438	1.151796
H	-5.829928	0.326548	-0.022047
H	-5.110132	-1.176947	-0.546082
H	0.331577	-0.848515	0.949156
H	-0.172348	0.626270	1.721942
H	-1.997290	-1.203149	2.016591
H	-0.322082	-2.931070	-1.784589
H	0.543358	1.764972	-1.521274
H	2.494876	0.134161	1.917671
H	0.459820	-4.068679	2.122883
H	2.635740	2.818490	-2.209787
H	4.596818	1.195081	1.226282

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	1.729258
O2	C6	1.405554
O2	H37	0.967437
N3	N4	1.336833
N3	C9	1.444547
N3	C15	1.337466
N4	C18	1.314260
N5	C15	1.310796
N5	C18	1.344612
C6	C9	1.544757
C6	C7	1.566654
C6	C8	1.553769
C7	C11	1.532481
C7	C10	1.534530
C7	C12	1.534959
C8	C13	1.523135
C8	H23	1.095352
C8	H22	1.091344
C9	H25	1.089131
C9	H24	1.089313
C10	H27	1.090500
C10	H26	1.091496
C10	H28	1.088012
C11	H29	1.092135
C11	H30	1.090366
C11	H31	1.091106
C12	H32	1.089663
C12	H34	1.091609
C12	H33	1.091166
C13	H36	1.092826
C13	H35	1.091512
C13	C14	1.509110
C14	C17	1.394777
C14	C16	1.389532
C15	H38	1.079227
C16	C19	1.388945
C16	H39	1.081742
C17	C20	1.382361
C17	H40	1.083835
C18	H41	1.078567
C19	C21	1.381881
C19	H42	1.081344
C20	C21	1.387078
C20	H43	1.081253

Total SCF energy

	Value	Units
Total Energy	-1322.71226365	Eh
Nuclear Repulsion	1836.57942983	Eh
Electronic Energy	-3159.29169348	Eh
One Electron Energy	-5454.44366330	Eh
Two Electron Energy	2295.15196982	Eh
Potential Energy	-2640.88953951	Eh
Kinetic Energy	1318.17727586	Eh
Virial Ratio	2.00344035
Dispersion correction	-0.023455967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.16069	40.86521	-1.29548
y	-2.00193	1.83877	-0.16316
z	0.05940	-0.62550	-0.56610
μ [Debye]			3.61737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71226365	Eh
Final Single Point Energy	-1322.73571962
Nuclear Repulsion	1836.57942983	Eh
Dispersion correction	-0.023455967	Eh

Report data

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