tebuconazole_CONF88_water

Title:	tebuconazole_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466808
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_CONF88_water
Cl	-5.328384	2.384976	1.116432
O	2.616009	-0.264793	-1.548959
N	1.488086	-2.493906	-0.163833
N	1.473910	-2.948249	-1.419936
N	-0.254298	-3.797589	-0.406460
C	2.368941	-0.156265	-0.158633
C	3.468008	0.732416	0.526356
C	0.951218	0.391275	0.139079
C	2.508284	-1.594741	0.355911
C	4.852670	0.078807	0.440617
C	3.553604	2.088093	-0.186029
C	3.146309	0.982213	2.003173
C	-0.108344	0.215460	-0.955867
C	-1.427289	0.746918	-0.469938
C	0.426856	-3.021069	0.423855
C	-1.762256	2.087060	-0.642531
C	-2.322749	-0.074194	0.210011
C	0.415885	-3.727127	-1.544862
C	-2.956608	2.600420	-0.158903
C	-3.523159	0.418779	0.700094
C	-3.828978	1.757035	0.510175
H	1.008247	1.461682	0.343249
H	0.587310	-0.056834	1.068063
H	3.470608	-2.026569	0.085890
H	2.410278	-1.640976	1.437458
H	5.104017	-0.229219	-0.575230
H	4.949928	-0.790369	1.092939
H	5.612040	0.794803	0.759385
H	4.246168	2.735596	0.353719
H	2.597013	2.611363	-0.227746
H	3.936277	2.001199	-1.204444
H	3.961030	1.547696	2.458900
H	2.236243	1.565579	2.142792
H	3.042482	0.059000	2.575765
H	-0.235867	-0.825079	-1.254450
H	0.186782	0.762278	-1.853203
H	2.435212	0.578227	-1.980423
H	0.190428	-2.831624	1.458608
H	-1.081100	2.746549	-1.166939
H	-2.084257	-1.120842	0.359722
H	0.171151	-4.225780	-2.468685
H	-3.200714	3.643880	-0.305830
H	-4.209611	-0.235467	1.220491
H	2.179036	-2.676500	-2.099099

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	1.734957
O2	C6	1.416272
O2	H37	0.964122
N3	N4	1.335823
N3	C9	1.455828
N3	C15	1.322682
N4	H44	1.016028
N4	C18	1.319725
N5	C18	1.322902
N5	C15	1.325284
C6	C9	1.534075
C6	C7	1.570641
C6	C8	1.548667
C7	C10	1.533573
C7	C12	1.531952
C7	C11	1.533845
C8	H22	1.091196
C8	C13	1.533783
C8	H23	1.093728
C9	H24	1.088786
C9	H25	1.086962
C10	H28	1.091286
C10	H27	1.091077
C10	H26	1.090871
C11	H29	1.090978
C11	H31	1.091402
C11	H30	1.091154
C12	H32	1.091434
C12	H33	1.089968
C12	H34	1.091313
C13	H35	1.090016
C13	C14	1.502728
C13	H36	1.091477
C14	C16	1.392111
C14	C17	1.392266
C15	H38	1.078194
C16	C19	1.387051
C16	H39	1.083468
C17	H40	1.083865
C17	C20	1.387151
C18	H41	1.077960
C19	C21	1.385638
C19	H42	1.081658
C20	C21	1.385830
C20	H43	1.081696

Solvation input


CPCM Dielectric	-0.12339735Eh
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	-1323.17768960	Eh
Nuclear Repulsion	1863.46147498	Eh
Electronic Energy	-3186.63916457	Eh
One Electron Energy	-5486.16387668	Eh
Two Electron Energy	2299.52471211	Eh
Potential Energy	-2641.64875113	Eh
Kinetic Energy	1318.47106153	Eh
Virial Ratio	2.00356976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.53688	-37.87416	4.66272
y	0.54399	-4.28736	-3.74337
z	0.32265	-1.78819	-1.46554
μ [Debye]			15.64839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.1776896	Eh
Dispersion correction	-0.02488846	Eh
Final Single Point Energy	-1323.20257806	Eh
CPCM Dielectric	-0.12339735	Eh
Nuclear Repulsion	1863.46147498	Eh

Report data

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