tebuconazole_CONF94_water

Title:	tebuconazole_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466814
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_CONF94_water
Cl	-5.476940	2.084459	-0.425258
O	2.708204	-0.607179	-1.607695
N	1.371033	-2.391518	0.159769
N	1.140039	-2.774894	-1.099424
N	-0.220716	-3.893419	0.178997
C	2.398391	-0.164336	-0.284189
C	3.532241	0.804015	0.200638
C	0.984810	0.461150	-0.309907
C	2.427276	-1.456425	0.539314
C	4.856500	0.052094	0.386274
C	3.766310	1.896134	-0.850901
C	3.187109	1.489069	1.524019
C	0.171296	0.550709	0.989191
C	-1.246193	0.936420	0.671420
C	0.535214	-3.087970	0.911094
C	-1.637727	2.271282	0.640840
C	-2.190033	-0.035812	0.349780
C	0.171263	-3.669232	-1.064737
C	-2.933895	2.634671	0.303818
C	-3.490862	0.305856	0.012692
C	-3.851416	1.644216	-0.007294
H	0.391477	-0.114380	-1.026422
H	1.052655	1.462812	-0.742441
H	3.373766	-1.979321	0.410974
H	2.289530	-1.270658	1.602103
H	5.126909	-0.542049	-0.487768
H	4.848217	-0.606442	1.256471
H	5.659898	0.772757	0.547327
H	4.476287	2.625082	-0.457157
H	2.857289	2.444127	-1.104347
H	4.197468	1.504691	-1.773243
H	2.890459	0.785158	2.303504
H	4.066359	2.021634	1.891167
H	2.395007	2.229305	1.413054
H	0.598914	1.281325	1.672033
H	0.163627	-0.401208	1.521391
H	2.495305	0.095498	-2.233786
H	0.512800	-2.993940	1.985182
H	-0.921538	3.046666	0.885058
H	-1.907355	-1.082525	0.364749
H	-0.220965	-4.130377	-1.956369
H	-3.219849	3.677747	0.286898
H	-4.211888	-0.463773	-0.227665
H	1.632981	-2.317502	-1.867574

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	1.735176
O2	H37	0.964920
O2	C6	1.429602
N3	N4	1.336377
N3	C9	1.460857
N3	C15	1.322168
N4	H44	1.020908
N4	C18	1.318928
N5	C15	1.325196
N5	C18	1.323171
C6	C9	1.532477
C6	C7	1.567921
C6	C8	1.545997
C7	C11	1.534029
C7	C12	1.529625
C7	C10	1.534115
C8	H23	1.093168
C8	C13	1.535409
C8	H22	1.093925
C9	H24	1.088914
C9	H25	1.087660
C10	H27	1.091321
C10	H26	1.090906
C10	H28	1.091211
C11	H29	1.091085
C11	H31	1.090798
C11	H30	1.091261
C12	H33	1.091560
C12	H34	1.089811
C12	H32	1.091370
C13	H35	1.087626
C13	C14	1.503006
C13	H36	1.090615
C14	C16	1.391435
C14	C17	1.392667
C15	H38	1.078429
C16	H39	1.083416
C16	C19	1.387691
C17	H40	1.084315
C17	C20	1.386550
C18	H41	1.077731
C19	H42	1.081695
C19	C21	1.385509
C20	H43	1.081656
C20	C21	1.386220

Solvation input


CPCM Dielectric	-0.12059857Eh
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	-1323.17604504	Eh
Nuclear Repulsion	1868.48589922	Eh
Electronic Energy	-3191.66194426	Eh
One Electron Energy	-5495.75485725	Eh
Two Electron Energy	2304.09291299	Eh
Potential Energy	-2641.65819994	Eh
Kinetic Energy	1318.48215490	Eh
Virial Ratio	2.00356007

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	43.54653	-39.34734	4.19919
y	2.87918	-5.97713	-3.09795
z	4.47459	-5.07762	-0.60303
μ [Debye]			13.35210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17604504	Eh
Dispersion correction	-0.02496793	Eh
Final Single Point Energy	-1323.20101297	Eh
CPCM Dielectric	-0.12059857	Eh
Nuclear Repulsion	1868.48589922	Eh

Report data

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