tebuconazole_CONF55_water

Title:	tebuconazole_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466798
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_CONF55_water
Cl	-4.272951	3.339557	-1.296362
O	0.840075	-0.372987	-1.057552
N	1.642957	-2.764389	0.260013
N	0.797465	-3.247652	-0.654151
N	0.584642	-4.471126	1.132754
C	1.675808	-0.281073	0.081547
C	2.664701	0.926975	-0.066315
C	0.866139	-0.189862	1.401999
C	2.477164	-1.590552	0.049219
C	3.610988	0.732609	-1.256778
C	1.867249	2.213456	-0.316176
C	3.513801	1.115632	1.193856
C	-0.601490	-0.636231	1.363276
C	-1.526048	0.346563	0.692113
C	1.488644	-3.523535	1.332204
C	-1.668056	1.638754	1.196948
C	-2.266766	0.001070	-0.435135
C	0.170659	-4.272270	-0.107883
C	-2.508555	2.562311	0.597027
C	-3.114148	0.911838	-1.051962
C	-3.224389	2.189582	-0.530831
H	0.880775	0.833614	1.776697
H	1.383306	-0.766089	2.173408
H	2.986151	-1.729997	-0.903222
H	3.224132	-1.620555	0.839173
H	4.357979	-0.043135	-1.080699
H	4.159330	1.658438	-1.439073
H	3.077274	0.488248	-2.176019
H	1.103817	2.400686	0.440992
H	1.379412	2.218106	-1.292785
H	2.545765	3.067520	-0.303071
H	4.110231	0.234092	1.434870
H	4.213694	1.938513	1.038184
H	2.918478	1.366253	2.071776
H	-0.919830	-0.748309	2.402731
H	-0.734350	-1.618707	0.909978
H	0.236955	0.378726	-1.082156
H	2.059626	-3.365357	2.233146
H	-1.115816	1.936370	2.080494
H	-2.183813	-0.997382	-0.847246
H	-0.571301	-4.847573	-0.637037
H	-2.603459	3.558665	1.007258
H	-3.675276	0.623139	-1.930473
H	0.701811	-2.827927	-1.573991

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	1.734348
O2	H37	0.964070
O2	C6	1.415784
N3	C9	1.455414
N3	C15	1.322766
N3	N4	1.335700
N4	C18	1.319521
N4	H44	1.015591
N5	C18	1.322916
N5	C15	1.324737
C6	C9	1.535562
C6	C7	1.568169
C6	C8	1.551605
C7	C12	1.531206
C7	C10	1.533114
C7	C11	1.534077
C8	H22	1.090007
C8	C13	1.534497
C8	H23	1.092964
C9	H25	1.087607
C9	H24	1.088879
C10	H28	1.090673
C10	H27	1.091361
C10	H26	1.091228
C11	H31	1.090863
C11	H30	1.091683
C11	H29	1.091415
C12	H33	1.091429
C12	H34	1.089938
C12	H32	1.091297
C13	H35	1.092872
C13	H36	1.090133
C13	C14	1.507034
C14	C17	1.392378
C14	C16	1.394554
C15	H38	1.078303
C16	C19	1.385389
C16	H39	1.083604
C17	C20	1.388535
C17	H40	1.083339
C18	H41	1.077721
C19	H42	1.081673
C19	C21	1.386870
C20	C21	1.384327
C20	H43	1.081662

Solvation input


CPCM Dielectric	-0.11975661Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1323.17509075	Eh
Nuclear Repulsion	1907.12866305	Eh
Electronic Energy	-3230.30375381	Eh
One Electron Energy	-5573.28646852	Eh
Two Electron Energy	2342.98271471	Eh
Potential Energy	-2641.65450852	Eh
Kinetic Energy	1318.47941776	Eh
Virial Ratio	2.00356143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.35398	-29.74244	3.61153
y	-2.11474	-2.29696	-4.41170
z	6.39504	-6.17988	0.21516
μ [Debye]			14.50219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17509075	Eh
Dispersion correction	-0.02650118	Eh
Final Single Point Energy	-1323.20159194	Eh
CPCM Dielectric	-0.11975661	Eh
Nuclear Repulsion	1907.12866305	Eh

Report data

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