tebuconazole_CONF33_water

Title:	tebuconazole_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206383
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF33_water
Cl	3.716591	3.991077	1.115066
O	-0.645857	-0.653595	1.144465
N	-1.493919	-3.028404	-0.362372
N	-0.448625	-3.408152	0.382373
N	-0.503606	-4.574926	-1.527841
C	-1.597523	-0.591662	0.103108
C	-2.587149	0.553747	0.491883
C	-0.934199	-0.326002	-1.280149
C	-2.353214	-1.937865	0.045763
C	-3.293206	0.250904	1.819314
C	-1.819281	1.869412	0.666316
C	-3.660439	0.754868	-0.582144
C	0.584205	-0.523702	-1.366496
C	1.382211	0.587623	-0.738331
C	-1.505203	-3.725022	-1.495950
C	2.189808	0.380257	0.374440
C	1.330058	1.872056	-1.275232
C	0.111585	-4.332906	-0.358842
C	2.913514	1.415585	0.948373
C	2.040837	2.922921	-0.716809
C	2.826014	2.684148	0.399560
H	-1.149239	0.689337	-1.613720
H	-1.399930	-0.961267	-2.038019
H	-2.773993	-2.192388	1.017339
H	-3.169690	-1.901828	-0.671956
H	-3.897386	1.110255	2.115924
H	-2.587300	0.056165	2.626291
H	-3.974759	-0.598703	1.754020
H	-1.319996	2.194646	-0.246698
H	-1.062785	1.805776	1.447360
H	-2.515921	2.661986	0.946807
H	-3.243002	0.996031	-1.560428
H	-4.305680	-0.117004	-0.701874
H	-4.308434	1.586785	-0.299698
H	0.835934	-0.567109	-2.429305
H	0.894527	-1.486619	-0.955633
H	-0.190416	-1.506089	1.105965
H	-2.260107	-3.596691	-2.255317
H	2.264696	-0.607928	0.810795
H	0.721505	2.065965	-2.150928
H	0.997309	-4.856358	-0.035469
H	3.532780	1.231570	1.815930
H	1.982273	3.912373	-1.149867

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.735840
O2	C6	1.412065
O2	H37	0.967292
N3	C9	1.447148
N3	N4	1.338467
N3	C15	1.330565
N4	C18	1.310879
N5	C18	1.342979
N5	C15	1.313983
C6	C7	1.562840
C6	C8	1.556912
C6	C9	1.544869
C7	C10	1.533722
C7	C11	1.533304
C7	C12	1.531645
C8	C13	1.533653
C8	H23	1.093085
C8	H22	1.090149
C9	H24	1.088943
C9	H25	1.087682
C10	H26	1.091556
C10	H28	1.091151
C10	H27	1.089696
C11	H31	1.091859
C11	H29	1.090256
C11	H30	1.089204
C12	H34	1.091677
C12	H33	1.091252
C12	H32	1.090620
C13	C14	1.505473
C13	H35	1.093076
C13	H36	1.091933
C14	C17	1.393108
C14	C16	1.390494
C15	H38	1.078419
C16	C19	1.387463
C16	H39	1.082831
C17	C20	1.386131
C17	H40	1.083873
C18	H41	1.078461
C19	C21	1.384956
C19	H42	1.081669
C20	C21	1.385567
C20	H43	1.081658

Solvation input


CPCM Dielectric	-0.02968266Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1322.72631674	Eh
Nuclear Repulsion	1885.23382225	Eh
Electronic Energy	-3207.96013899	Eh
One Electron Energy	-5552.31790975	Eh
Two Electron Energy	2344.35777077	Eh
Potential Energy	-2640.92710968	Eh
Kinetic Energy	1318.20079294	Eh
Virial Ratio	2.00343311
Dispersion correction	-0.025658629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74782	28.58139	-2.16643
y	-5.43994	5.05451	-0.38542
z	-3.71720	2.57522	-1.14197
μ [Debye]			6.30144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72631674	Eh
Final Single Point Energy	-1322.75197537
CPCM Dielectric	-0.02968266	Eh
Nuclear Repulsion	1885.23382225	Eh
Dispersion correction	-0.025658629	Eh

Report data

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