tebuconazole_CONF27_octanol

Title:	tebuconazole_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206471
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_CONF27_octanol
Cl	3.672746	4.138736	0.732359
O	-0.714857	-0.439053	1.156371
N	-1.431191	-3.051906	0.002553
N	-0.420289	-3.261435	0.851584
N	-0.439139	-4.838955	-0.728374
C	-1.603478	-0.569828	0.069546
C	-2.639705	0.592454	0.219214
C	-0.865516	-0.498310	-1.299109
C	-2.328757	-1.928912	0.178487
C	-3.430172	0.466906	1.527959
C	-1.906887	1.939194	0.250073
C	-3.640090	0.609225	-0.940279
C	0.656557	-0.683465	-1.272498
C	1.418231	0.509978	-0.760322
C	-1.428563	-3.998971	-0.934443
C	1.394941	1.711630	-1.464277
C	2.172308	0.456185	0.406868
C	0.149052	-4.341506	0.372761
C	2.080879	2.830348	-1.017171
C	2.870887	1.560763	0.871278
C	2.812445	2.745468	0.156092
H	-1.066934	0.454334	-1.790462
H	-1.283560	-1.244915	-1.979759
H	-2.802078	-2.039926	1.153651
H	-3.102645	-2.026578	-0.580172
H	-4.065416	1.345764	1.658369
H	-2.777248	0.405872	2.398745
H	-4.095591	-0.398399	1.543101
H	-2.631077	2.746160	0.381997
H	-1.364615	2.149511	-0.672273
H	-1.192746	2.001695	1.070112
H	-3.162120	0.725697	-1.913833
H	-4.258136	-0.289769	-0.980956
H	-4.324876	1.451631	-0.823229
H	0.968825	-0.870487	-2.303825
H	0.948069	-1.576271	-0.716810
H	-0.276679	-1.286641	1.317414
H	-2.158055	-4.041577	-1.728056
H	0.831547	1.785860	-2.387440
H	2.225207	-0.465059	0.973709
H	1.015666	-4.783853	0.838873
H	2.045195	3.753232	-1.580592
H	3.448368	1.495035	1.783822

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	1.735914
O2	C6	1.409943
O2	H37	0.967647
N3	C9	1.448341
N3	N4	1.336667
N3	C15	1.332254
N4	C18	1.311478
N5	C18	1.343846
N5	C15	1.314153
C6	C7	1.564310
C6	C8	1.556573
C6	C9	1.544347
C7	C10	1.534084
C7	C11	1.533520
C7	C12	1.531495
C8	C13	1.533524
C8	H23	1.093373
C8	H22	1.090655
C9	H24	1.089634
C9	H25	1.088120
C10	H26	1.092215
C10	H28	1.091680
C10	H27	1.090093
C11	H29	1.092268
C11	H30	1.090419
C11	H31	1.089205
C12	H34	1.091916
C12	H33	1.091708
C12	H32	1.090793
C13	C14	1.505582
C13	H35	1.093675
C13	H36	1.091270
C14	C16	1.392861
C14	C17	1.390632
C15	H38	1.078794
C16	C19	1.386342
C16	H39	1.084045
C17	C20	1.387005
C17	H40	1.082958
C18	H41	1.078866
C19	C21	1.385258
C19	H42	1.081865
C20	C21	1.385075
C20	H43	1.081915

Solvation input


CPCM Dielectric	-0.02497591Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73608268	Eh
Nuclear Repulsion	1881.47703687	Eh
Electronic Energy	-3204.21311954	Eh
One Electron Energy	-5544.81252212	Eh
Two Electron Energy	2340.59940258	Eh
Potential Energy	-2640.91099296	Eh
Kinetic Energy	1318.17491028	Eh
Virial Ratio	2.00346022
Dispersion correction	-0.025488590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.85305	28.82865	-2.02440
y	-6.26339	5.65761	-0.60578
z	-4.92063	3.83698	-1.08366
μ [Debye]			6.03616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73608268	Eh
Final Single Point Energy	-1322.76157127
CPCM Dielectric	-0.02497591	Eh
Nuclear Repulsion	1881.47703687	Eh
Dispersion correction	-0.025488590	Eh

Report data

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