tebuconazole_CONF113_octanol

Title:	tebuconazole_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206516
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_CONF113_octanol
Cl	5.338759	2.421812	-1.323419
O	-2.794742	0.879099	1.682866
N	-1.475351	-2.432510	0.696499
N	-0.169309	-2.461180	0.421094
N	-1.153902	-4.333083	-0.306571
C	-2.260916	0.016425	0.692182
C	-3.336557	-0.016565	-0.446977
C	-0.916697	0.554348	0.175172
C	-2.079930	-1.339743	1.425380
C	-2.801372	-0.662112	-1.729610
C	-4.592495	-0.777479	-0.007129
C	-3.775436	1.412179	-0.801315
C	0.126920	0.855476	1.255698
C	1.435691	1.256744	0.635665
C	-2.046488	-3.559484	0.263785
C	2.308052	0.286788	0.145207
C	1.794809	2.593720	0.499153
C	-0.022415	-3.613913	-0.181453
C	3.506760	0.634077	-0.457236
C	2.990633	2.962297	-0.101876
C	3.838611	1.975247	-0.575086
H	-1.091177	1.472047	-0.391499
H	-0.485708	-0.158184	-0.528094
H	-1.465244	-1.179573	2.313210
H	-3.044242	-1.690470	1.788269
H	-2.462260	-1.688165	-1.591398
H	-1.979370	-0.096704	-2.169458
H	-3.596802	-0.694858	-2.477283
H	-4.433723	-1.853737	0.077449
H	-5.382549	-0.644311	-0.749281
H	-4.983979	-0.419172	0.946243
H	-4.459846	1.376998	-1.651420
H	-4.303444	1.903003	0.014866
H	-2.944081	2.054225	-1.095894
H	0.292768	-0.021396	1.885137
H	-0.216972	1.660406	1.910117
H	-2.185562	0.933979	2.427142
H	-3.096718	-3.772667	0.387346
H	2.044764	-0.760612	0.235958
H	1.135662	3.369472	0.870323
H	0.937706	-3.947999	-0.543556
H	4.173098	-0.133724	-0.827143
H	3.253584	4.007447	-0.194902

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	1.734897
O2	C6	1.417967
O2	H37	0.963358
N3	C9	1.446002
N3	C15	1.335481
N3	N4	1.335071
N4	C18	1.308982
N5	C18	1.346522
N5	C15	1.311667
C6	C7	1.567091
C6	C9	1.552265
C6	C8	1.537396
C7	C12	1.536060
C7	C11	1.532918
C7	C10	1.532417
C8	C13	1.532107
C8	H22	1.092580
C8	H23	1.089971
C9	H24	1.091666
C9	H25	1.088391
C10	H28	1.092152
C10	H27	1.090339
C10	H26	1.089442
C11	H30	1.092112
C11	H29	1.091189
C11	H31	1.091129
C12	H32	1.091940
C12	H34	1.090940
C12	H33	1.088968
C13	C14	1.502777
C13	H36	1.092904
C13	H35	1.092064
C14	C16	1.393692
C14	C17	1.391081
C15	H38	1.078748
C16	C19	1.385802
C16	H39	1.083791
C17	C20	1.388193
C17	H40	1.083528
C18	H41	1.079150
C19	C21	1.386633
C19	H42	1.081830
C20	C21	1.384652
C20	H43	1.081728

Solvation input


CPCM Dielectric	-0.02608056Eh
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	-1322.73686095	Eh
Nuclear Repulsion	1837.79493016	Eh
Electronic Energy	-3160.53179111	Eh
One Electron Energy	-5457.12306305	Eh
Two Electron Energy	2296.59127194	Eh
Potential Energy	-2640.90632822	Eh
Kinetic Energy	1318.16946727	Eh
Virial Ratio	2.00346495
Dispersion correction	-0.024195349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.44409	37.96820	-1.47589
y	-3.64046	3.94612	0.30566
z	2.30742	-1.14181	1.16561
μ [Debye]			4.84299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73686095	Eh
Final Single Point Energy	-1322.7610563
CPCM Dielectric	-0.02608056	Eh
Nuclear Repulsion	1837.79493016	Eh
Dispersion correction	-0.024195349	Eh

Report data

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