tebuconazole_CONF176_octanol

Title:	tebuconazole_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206491
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_CONF176_octanol
Cl	4.835443	4.437481	-1.099628
O	-1.165746	-1.140507	1.632436
N	-1.879118	-3.179806	-0.070733
N	-2.874648	-3.785843	-0.724122
N	-2.291695	-4.979137	1.074320
C	-1.423594	-0.701717	0.316317
C	-2.835884	-0.022143	0.245114
C	-0.323651	0.276955	-0.158409
C	-1.285988	-1.956874	-0.572645
C	-3.962170	-1.018850	0.536068
C	-2.945444	1.091910	1.297621
C	-3.087754	0.599521	-1.131360
C	1.108231	-0.100546	0.240121
C	2.063111	1.010715	-0.094953
C	-1.534812	-3.909882	0.993048
C	2.395837	1.967711	0.860027
C	2.605107	1.141756	-1.370816
C	-3.093695	-4.852740	-0.000109
C	3.244671	3.023152	0.562638
C	3.455436	2.190272	-1.689496
C	3.768631	3.124877	-0.715546
H	-0.526783	1.275552	0.234445
H	-0.372326	0.375469	-1.246367
H	-1.724169	-1.779393	-1.551969
H	-0.228423	-2.161260	-0.742157
H	-4.120960	-1.726047	-0.277317
H	-4.901958	-0.476902	0.667377
H	-3.787393	-1.585250	1.452559
H	-3.894281	1.616493	1.171626
H	-2.162340	1.847705	1.222082
H	-2.946081	0.707647	2.320052
H	-4.107685	0.986742	-1.178240
H	-2.421618	1.435732	-1.346336
H	-2.990807	-0.122223	-1.944632
H	1.424840	-1.015843	-0.264588
H	1.160504	-0.303149	1.310152
H	-1.136970	-0.378492	2.220928
H	-0.737479	-3.640972	1.665321
H	1.990011	1.891063	1.861789
H	2.367300	0.411912	-2.135635
H	-3.858900	-5.568678	-0.258430
H	3.493856	3.752229	1.321852
H	3.869607	2.272150	-2.685354

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	1.734513
O2	C6	1.411096
O2	H37	0.963233
N3	C9	1.448890
N3	N4	1.336143
N3	C15	1.335360
N4	C18	1.307840
N5	C18	1.346691
N5	C15	1.312548
C6	C7	1.568902
C6	C8	1.546945
C6	C9	1.544218
C7	C11	1.536518
C7	C10	1.531861
C7	C12	1.531204
C8	C13	1.533499
C8	H23	1.093493
C8	H22	1.092151
C9	H25	1.090391
C9	H24	1.087464
C10	H27	1.092772
C10	H28	1.091472
C10	H26	1.089466
C11	H31	1.092256
C11	H29	1.091492
C11	H30	1.090956
C12	H32	1.091969
C12	H34	1.091661
C12	H33	1.090505
C13	C14	1.502987
C13	H35	1.092127
C13	H36	1.090297
C14	C17	1.392393
C14	C16	1.392313
C15	H38	1.077035
C16	C19	1.386692
C16	H39	1.083557
C17	C20	1.387084
C17	H40	1.083592
C18	H41	1.079276
C19	C21	1.385149
C19	H42	1.081690
C20	C21	1.385697
C20	H43	1.081654

Solvation input


CPCM Dielectric	-0.02780805Eh
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	-1322.73694506	Eh
Nuclear Repulsion	1795.44086514	Eh
Electronic Energy	-3118.17781020	Eh
One Electron Energy	-5371.99474988	Eh
Two Electron Energy	2253.81693968	Eh
Potential Energy	-2640.91010417	Eh
Kinetic Energy	1318.17315910	Eh
Virial Ratio	2.00346221
Dispersion correction	-0.022984084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.95368	31.10113	0.14745
y	-7.58367	9.05846	1.47480
z	4.16825	-4.16876	-0.00050
μ [Debye]			3.76732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73694506	Eh
Final Single Point Energy	-1322.75992915
CPCM Dielectric	-0.02780805	Eh
Nuclear Repulsion	1795.44086514	Eh
Dispersion correction	-0.022984084	Eh

Report data

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