tebuconazole_CONF49_water

Title:	tebuconazole_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465796
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF49_water
Cl	-5.198447	-2.813954	-0.384214
O	2.394261	1.010983	1.853980
N	1.127368	2.675605	0.085916
N	-0.077689	2.669472	-0.511743
N	-0.073131	4.011062	1.199337
C	2.269607	0.518110	0.529112
C	3.552025	-0.297537	0.134533
C	0.947388	-0.274319	0.478388
C	2.191089	1.784448	-0.342777
C	3.492892	-1.706182	0.734173
C	3.730285	-0.416346	-1.384356
C	4.811001	0.385501	0.684238
C	0.476001	-0.853023	-0.857456
C	-0.939346	-1.347649	-0.750510
C	1.139976	3.479824	1.123477
C	-1.213086	-2.651560	-0.347081
C	-2.012901	-0.503660	-1.023106
C	-0.799251	3.490000	0.181107
C	-2.516812	-3.111247	-0.227315
C	-3.323127	-0.943474	-0.910821
C	-3.563061	-2.249555	-0.514551
H	0.161444	0.381656	0.864925
H	1.013265	-1.090502	1.203876
H	3.119803	2.350281	-0.296500
H	1.996234	1.549919	-1.384258
H	4.445540	-2.212955	0.570358
H	2.718828	-2.324907	0.279146
H	3.320532	-1.691391	1.812489
H	4.562418	-1.089628	-1.596200
H	3.975487	0.540095	-1.847865
H	2.857464	-0.818681	-1.894399
H	5.691608	-0.146444	0.320887
H	4.912428	1.421355	0.356328
H	4.854684	0.372417	1.772159
H	1.117313	-1.680308	-1.162783
H	0.532589	-0.101282	-1.646943
H	2.287942	0.280078	2.472816
H	1.971487	3.696302	1.772108
H	-0.395792	-3.328578	-0.128764
H	-1.826507	0.516610	-1.335548
H	-1.828106	3.738635	-0.016347
H	-2.709459	-4.130112	0.080610
H	-4.143798	-0.275488	-1.135178
H	-0.378987	4.690583	1.886547

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.734941
O2	C6	1.419062
O2	H37	0.963579
N3	C9	1.452391
N3	C15	1.312806
N3	N4	1.345138
N4	C18	1.293816
N5	C18	1.354824
N5	H44	1.013684
N5	C15	1.326498
C6	C9	1.539470
C6	C7	1.570213
C6	C8	1.542329
C7	C11	1.533922
C7	C10	1.532105
C7	C12	1.534189
C8	H22	1.094268
C8	H23	1.093996
C8	C13	1.530223
C9	H24	1.088494
C9	H25	1.085198
C10	H26	1.091418
C10	H28	1.092104
C10	H27	1.090434
C11	H29	1.091161
C11	H31	1.088041
C11	H30	1.090754
C12	H34	1.088876
C12	H33	1.091241
C12	H32	1.091081
C13	C14	1.503097
C13	H35	1.090370
C13	H36	1.091607
C14	C17	1.392532
C14	C16	1.392075
C15	H38	1.076567
C16	H39	1.083506
C16	C19	1.387573
C17	H40	1.083196
C17	C20	1.386628
C18	H41	1.076731
C19	H42	1.081673
C19	C21	1.385516
C20	C21	1.385802
C20	H43	1.081685

Solvation input


CPCM Dielectric	-0.11853294Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1323.18543801	Eh
Nuclear Repulsion	1861.08778312	Eh
Electronic Energy	-3184.27322113	Eh
One Electron Energy	-5483.40592976	Eh
Two Electron Energy	2299.13270863	Eh
Potential Energy	-2641.68990299	Eh
Kinetic Energy	1318.50446498	Eh
Virial Ratio	2.00355021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.56498	-39.99961	2.56537
y	4.99541	1.21798	6.21339
z	1.57492	0.47970	2.05462
μ [Debye]			17.86665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18543801	Eh
Dispersion correction	-0.02464028	Eh
Final Single Point Energy	-1323.21007829	Eh
CPCM Dielectric	-0.11853294	Eh
Nuclear Repulsion	1861.08778312	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License