tebuconazole_CONF59_water

Title:	tebuconazole_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466801
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_CONF59_water
Cl	-4.349749	3.050373	-1.554450
O	0.776762	-0.416981	-1.025391
N	1.572897	-2.674236	0.548270
N	0.613868	-3.223689	-0.201570
N	0.558851	-4.207193	1.738889
C	1.712231	-0.238544	0.022102
C	2.756505	0.869257	-0.359383
C	1.029861	0.080832	1.377299
C	2.433854	-1.591076	0.095490
C	3.588559	0.456141	-1.579351
C	2.021913	2.167109	-0.716890
C	3.714303	1.158915	0.800120
C	-0.438429	-0.329426	1.550783
C	-1.420699	0.509423	0.774532
C	1.512717	-3.287558	1.718575
C	-2.284480	-0.061628	-0.156497
C	-1.494456	1.887087	0.974539
C	0.015778	-4.141507	0.534596
C	-3.188294	0.708046	-0.875085
C	-2.388282	2.674382	0.265662
C	-3.229585	2.074977	-0.658717
H	1.088511	1.151376	1.574792
H	1.614266	-0.375327	2.180465
H	2.830588	-1.889440	-0.873441
H	3.257989	-1.564480	0.803268
H	4.176845	1.308208	-1.923934
H	2.966437	0.133189	-2.415153
H	4.297445	-0.342313	-1.354659
H	1.435015	2.076188	-1.632565
H	2.752788	2.958027	-0.892134
H	1.358337	2.516829	0.075364
H	3.207181	1.572345	1.671958
H	4.266968	0.275012	1.123022
H	4.453546	1.895878	0.481529
H	-0.664392	-0.223188	2.614936
H	-0.612726	-1.380449	1.321054
H	0.212027	0.360480	-1.102420
H	2.185336	-3.046998	2.526049
H	-2.256588	-1.130287	-0.330118
H	-0.844414	2.363969	1.698294
H	-0.801187	-4.737892	0.161721
H	-3.846774	0.242543	-1.595947
H	-2.427318	3.741598	0.437073
H	0.430127	-2.917320	-1.152543

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	1.734503
O2	H37	0.964005
O2	C6	1.415692
N3	C15	1.322649
N3	C9	1.455848
N3	N4	1.335625
N4	H44	1.015860
N4	C18	1.319864
N5	C18	1.322711
N5	C15	1.325142
C6	C9	1.534754
C6	C7	1.569478
C6	C8	1.550545
C7	C12	1.531576
C7	C10	1.533395
C7	C11	1.533576
C8	H22	1.090187
C8	C13	1.534368
C8	H23	1.093017
C9	H24	1.088690
C9	H25	1.086672
C10	H26	1.091254
C10	H27	1.090825
C10	H28	1.091116
C11	H30	1.091073
C11	H29	1.091410
C11	H31	1.091010
C12	H33	1.091324
C12	H34	1.091373
C12	H32	1.090045
C13	H35	1.093054
C13	H36	1.089864
C13	C14	1.507013
C14	C17	1.394059
C14	C16	1.392491
C15	H38	1.078100
C16	H39	1.083030
C16	C19	1.387677
C17	C20	1.386097
C17	H40	1.083417
C18	H41	1.078027
C19	C21	1.384565
C19	H42	1.081633
C20	H43	1.081599
C20	C21	1.386201

Solvation input


CPCM Dielectric	-0.12028946Eh
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	-1323.17517814	Eh
Nuclear Repulsion	1909.07566971	Eh
Electronic Energy	-3232.25084785	Eh
One Electron Energy	-5577.10335099	Eh
Two Electron Energy	2344.85250314	Eh
Potential Energy	-2641.65476025	Eh
Kinetic Energy	1318.47958210	Eh
Virial Ratio	2.00356137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.58214	-31.08746	3.49468
y	-1.23552	-3.03028	-4.26580
z	4.85089	-4.19085	0.66004
μ [Debye]			14.11683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17517814	Eh
Dispersion correction	-0.0265769	Eh
Final Single Point Energy	-1323.20175505	Eh
CPCM Dielectric	-0.12028946	Eh
Nuclear Repulsion	1909.07566971	Eh

Report data

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