tebuconazole_CONF19_octanol

Title:	tebuconazole_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206485
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_CONF19_octanol
Cl	3.972089	3.619590	0.966379
O	-0.790125	-0.143047	1.032334
N	-1.249169	-2.860928	-0.022216
N	-0.181455	-2.948927	0.777347
N	-0.088020	-4.516466	-0.811270
C	-1.739995	-0.416088	0.027916
C	-2.912858	0.596982	0.256892
C	-1.140838	-0.255600	-1.395310
C	-2.266229	-1.855636	0.205859
C	-3.585937	0.369016	1.616106
C	-2.376921	2.034369	0.249071
C	-3.978991	0.472045	-0.835388
C	0.363131	-0.498799	-1.560274
C	1.255431	0.531089	-0.919430
C	-1.179572	-3.800140	-0.964147
C	1.154447	1.878465	-1.256578
C	2.230998	0.163104	0.001745
C	0.486564	-3.956159	0.266769
C	1.980981	2.832759	-0.684119
C	3.071712	1.099946	0.584468
C	2.934283	2.433863	0.239151
H	-1.348722	0.746131	-1.772554
H	-1.666995	-0.922057	-2.084522
H	-2.645725	-2.008466	1.215631
H	-3.076079	-2.066941	-0.489500
H	-4.124923	-0.578669	1.674074
H	-4.325284	1.152802	1.796037
H	-2.870890	0.401389	2.438659
H	-1.622598	2.200429	1.017043
H	-3.197893	2.728604	0.441688
H	-1.942649	2.324123	-0.708641
H	-4.771912	1.202532	-0.662150
H	-3.585592	0.663831	-1.834545
H	-4.458019	-0.508565	-0.849608
H	0.560755	-0.499202	-2.636195
H	0.657931	-1.490681	-1.216532
H	-0.217629	-0.912745	1.155892
H	-1.935466	-3.928103	-1.723088
H	0.418308	2.202821	-1.982350
H	2.342376	-0.878280	0.280904
H	1.421583	-4.291103	0.688374
H	1.881239	3.874121	-0.959826
H	3.819042	0.788379	1.301976

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	1.735468
O2	C6	1.409134
O2	H37	0.967188
N3	C9	1.448116
N3	N4	1.336809
N3	C15	1.331990
N4	C18	1.312043
N5	C18	1.343971
N5	C15	1.314527
C6	C7	1.566636
C6	C8	1.552520
C6	C9	1.543011
C7	C11	1.534070
C7	C10	1.533775
C7	C12	1.531445
C8	C13	1.532410
C8	H23	1.093627
C8	H22	1.090410
C9	H24	1.089502
C9	H25	1.088132
C10	H27	1.092396
C10	H26	1.091775
C10	H28	1.090382
C11	H30	1.092272
C11	H31	1.090762
C11	H29	1.089202
C12	H32	1.091946
C12	H34	1.091451
C12	H33	1.090807
C13	C14	1.505839
C13	H35	1.093920
C13	H36	1.090365
C14	C16	1.392583
C14	C17	1.391297
C15	H38	1.078769
C16	C19	1.386198
C16	H39	1.083445
C17	C20	1.387097
C17	H40	1.083889
C18	H41	1.078980
C19	C21	1.385760
C19	H42	1.081849
C20	C21	1.384726
C20	H43	1.081847

Solvation input


CPCM Dielectric	-0.02583634Eh
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	-1322.73654743	Eh
Nuclear Repulsion	1889.96281379	Eh
Electronic Energy	-3212.69936121	Eh
One Electron Energy	-5561.80636161	Eh
Two Electron Energy	2349.10700039	Eh
Potential Energy	-2640.91108432	Eh
Kinetic Energy	1318.17453690	Eh
Virial Ratio	2.00346085
Dispersion correction	-0.025643756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.61210	32.37935	-2.23274
y	-4.80249	4.20268	-0.59982
z	-5.57323	4.45295	-1.12027
μ [Debye]			6.52997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73654743	Eh
Final Single Point Energy	-1322.76219118
CPCM Dielectric	-0.02583634	Eh
Nuclear Repulsion	1889.96281379	Eh
Dispersion correction	-0.025643756	Eh

Report data

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