tetraconazole_CONF604_water

Title:	tetraconazole_CONF604_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205876
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF604_water
Cl	-0.329998	0.447713	-2.610927
Cl	-1.471264	4.839674	0.199279
F	1.754485	0.878882	1.338282
F	3.096298	-0.795978	1.545296
F	4.210445	1.318879	0.292056
F	2.633972	1.315378	-1.219333
O	1.515497	-0.877168	-0.028030
N	-1.928226	-3.310085	0.550171
N	-2.001775	-3.932334	-0.628105
N	-1.555438	-5.400994	1.009180
C	-0.861498	-1.156395	0.003226
C	-2.043646	-1.873729	0.659431
C	0.451752	-1.517298	0.690343
C	-1.054419	0.338721	0.013192
C	-0.806947	1.141353	-1.097567
C	-1.427533	0.988575	1.187601
C	2.373666	-0.096655	0.630578
C	-0.933118	2.522335	-1.054476
C	-1.563657	2.362543	1.265043
C	-1.652605	-4.192880	1.509088
C	-1.312452	3.119345	0.133384
C	3.337571	0.529997	-0.375301
C	-1.778098	-5.178150	-0.298204
H	-0.808975	-1.507957	-1.028383
H	-2.125180	-1.646458	1.721405
H	-2.973245	-1.561380	0.186239
H	0.429808	-1.223857	1.742231
H	0.638652	-2.590845	0.648824
H	-1.608766	0.412582	2.085939
H	-0.736080	3.118018	-1.934776
H	-1.855572	2.829802	2.194840
H	-1.541514	-3.915051	2.545679
H	3.885797	-0.221597	-0.943263
H	-1.776383	-5.963626	-1.037165

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	C15	1.731726
Cl2	C21	1.728900
F3	C17	1.354955
F4	C17	1.359396
F5	C22	1.352630
F6	C22	1.350654
O7	C13	1.434357
O7	C17	1.333949
N8	C12	1.445122
N8	N9	1.334518
N8	C20	1.332222
N9	C23	1.308023
N10	C23	1.344801
N10	C20	1.311064
C11	C12	1.530571
C11	C13	1.525453
C11	C14	1.507544
C11	H24	1.091133
C12	H25	1.089077
C12	H26	1.088865
C13	H27	1.092272
C13	H28	1.090485
C14	C16	1.393112
C14	C15	1.392568
C15	C18	1.387403
C16	C19	1.382865
C16	H29	1.082416
C17	C22	1.527612
C18	C21	1.382507
C18	H30	1.081014
C19	C21	1.384379
C19	H31	1.080772
C20	H32	1.078912
C22	H33	1.089966
C23	H34	1.078443

Solvation input


CPCM Dielectric	-0.03535792Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43116646	Eh
Nuclear Repulsion	2387.08098356	Eh
Electronic Energy	-4448.51215002	Eh
One Electron Energy	-7586.15057495	Eh
Two Electron Energy	3137.63842493	Eh
Potential Energy	-4117.32015053	Eh
Kinetic Energy	2055.88898407	Eh
Virial Ratio	2.00269576
Dispersion correction	-0.019235070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.47885	15.76651	-0.71234
y	-21.20225	20.96645	-0.23580
z	7.12498	-5.90762	1.21736
μ [Debye]			3.63485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43116646	Eh
Final Single Point Energy	-2061.45040153
CPCM Dielectric	-0.03535792	Eh
Nuclear Repulsion	2387.08098356	Eh
Dispersion correction	-0.019235070	Eh

Report data

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