tebuconazole_CONF31_water

Title:	tebuconazole_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466793
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_CONF31_water
Cl	-4.230152	2.462691	-1.984959
O	0.984243	-0.067532	-0.898047
N	1.333239	-2.372793	0.707930
N	0.269792	-2.660667	-0.047442
N	0.067428	-3.782086	1.806080
C	1.944876	-0.014966	0.141121
C	3.178000	0.852810	-0.305539
C	1.360351	0.523984	1.468744
C	2.399236	-1.474021	0.289240
C	3.932251	0.199824	-1.471265
C	2.697164	2.227644	-0.788185
C	4.165853	1.061648	0.846321
C	-0.108069	0.245935	1.814822
C	-1.136094	0.809584	0.870150
C	1.184432	-3.068201	1.822706
C	-1.119284	2.152057	0.493487
C	-2.148854	0.001364	0.361001
C	-0.483328	-3.500983	0.636123
C	-2.063207	2.667588	-0.382697
C	-3.106224	0.498920	-0.510094
C	-3.049259	1.831610	-0.881616
H	1.497461	1.605420	1.504296
H	1.968705	0.136758	2.289696
H	2.784567	-1.866212	-0.650370
H	3.177453	-1.576010	1.041805
H	4.641512	0.915455	-1.890010
H	3.266119	-0.104166	-2.279768
H	4.512975	-0.670950	-1.163297
H	2.077590	2.750958	-0.058274
H	2.138917	2.169089	-1.724038
H	3.564060	2.861531	-0.980229
H	5.046036	1.589999	0.475508
H	3.749176	1.663095	1.654225
H	4.516928	0.121532	1.275576
H	-0.267980	0.695454	2.799208
H	-0.306240	-0.814785	1.961263
H	0.553757	0.789472	-0.995257
H	1.909299	-3.035297	2.620516
H	-0.355013	2.815686	0.880148
H	-2.196006	-1.042926	0.645452
H	-1.414505	-3.887365	0.255202
H	-2.026605	3.709866	-0.669401
H	-3.881221	-0.150022	-0.895366
H	0.109072	-2.198421	-0.938126

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	1.734975
O2	H37	0.963963
O2	C6	1.416139
N3	C9	1.455830
N3	C15	1.322294
N3	N4	1.335806
N4	H44	1.016278
N4	C18	1.319311
N5	C15	1.325747
N5	C18	1.323310
C6	C8	1.547488
C6	C9	1.535325
C6	C7	1.572620
C7	C11	1.534379
C7	C12	1.531747
C7	C10	1.534341
C8	H22	1.090673
C8	H23	1.092703
C8	C13	1.534059
C9	H25	1.087372
C9	H24	1.088651
C10	H27	1.090788
C10	H28	1.091023
C10	H26	1.091112
C11	H29	1.091100
C11	H30	1.091279
C11	H31	1.090964
C12	H32	1.091503
C12	H33	1.089985
C12	H34	1.091481
C13	H35	1.093917
C13	C14	1.505636
C13	H36	1.088964
C14	C16	1.394414
C14	C17	1.392169
C15	H38	1.078432
C16	C19	1.387250
C16	H39	1.083522
C17	H40	1.083364
C17	C20	1.386696
C18	H41	1.077721
C19	C21	1.385669
C19	H42	1.081611
C20	C21	1.384679
C20	H43	1.081749

Solvation input


CPCM Dielectric	-0.11842560Eh
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	-1323.17470131	Eh
Nuclear Repulsion	1925.15793492	Eh
Electronic Energy	-3248.33263623	Eh
One Electron Energy	-5608.76474211	Eh
Two Electron Energy	2360.43210588	Eh
Potential Energy	-2641.65613616	Eh
Kinetic Energy	1318.48143485	Eh
Virial Ratio	2.00355960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	37.52482	-34.43952	3.08529
y	0.78590	-4.22655	-3.44065
z	6.98533	-5.88452	1.10081
μ [Debye]			12.07525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17470131	Eh
Dispersion correction	-0.02713914	Eh
Final Single Point Energy	-1323.20184045	Eh
CPCM Dielectric	-0.1184256	Eh
Nuclear Repulsion	1925.15793492	Eh

Report data

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