tetraconazole_CONF303_water

Title:	tetraconazole_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433133
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF303_water
Cl	-0.937097	-0.172781	-2.412415
Cl	-2.981247	3.386665	0.999049
F	2.338103	1.300469	1.162419
F	4.054697	0.000335	1.307646
F	2.986605	1.837343	-1.484327
F	4.748759	0.563455	-1.273364
O	2.460558	-0.481685	-0.180754
N	-1.735259	-2.835520	0.377424
N	-2.071567	-3.186440	-0.865665
N	-3.873003	-2.461911	0.259731
C	0.340301	-1.563306	0.085971
C	-0.354877	-2.740234	0.782895
C	1.759159	-1.446947	0.617422
C	-0.454635	-0.294790	0.268024
C	-1.085921	0.374959	-0.775581
C	-0.636835	0.223566	1.548626
C	3.141197	0.488592	0.428039
C	-1.862207	1.506954	-0.565063
C	-1.403806	1.346714	1.794584
C	-2.811853	-2.392317	1.025837
C	-2.012991	1.980756	0.724411
C	3.879547	1.347565	-0.596348
C	-3.357156	-2.951760	-0.882539
H	0.408030	-1.810549	-0.973951
H	0.150982	-3.674004	0.541759
H	-0.338214	-2.629880	1.867255
H	1.765911	-1.184239	1.676894
H	2.277405	-2.401204	0.512509
H	-0.172787	-0.269201	2.394082
H	-2.340023	2.005426	-1.396805
H	-1.523155	1.715889	2.803200
H	-2.781472	-2.050633	2.048175
H	4.419224	2.170516	-0.125878
H	-3.953703	-3.147480	-1.759581

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	1.732453
Cl2	C21	1.729025
F3	C17	1.357725
F4	C17	1.358891
F5	C22	1.351197
F6	C22	1.352298
O7	C13	1.435540
O7	C17	1.332417
N8	C12	1.441853
N8	C20	1.332638
N8	N9	1.334735
N9	C23	1.306942
N10	C23	1.345671
N10	C20	1.310649
C11	C12	1.534319
C11	H24	1.090482
C11	C13	1.519585
C11	C14	1.508045
C12	H25	1.089021
C12	H26	1.090088
C13	H27	1.091578
C13	H28	1.090959
C14	C15	1.391473
C14	C16	1.393496
C15	C18	1.388651
C16	C19	1.382100
C16	H29	1.083031
C17	C22	1.527208
C18	H30	1.081008
C18	C21	1.382016
C19	H31	1.080667
C19	C21	1.385058
C20	H32	1.078353
C22	H33	1.090799
C23	H34	1.078600

Solvation input


CPCM Dielectric	-0.03862278Eh
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	-2061.43215089	Eh
Nuclear Repulsion	2405.50219931	Eh
Electronic Energy	-4466.93435020	Eh
One Electron Energy	-7623.52604192	Eh
Two Electron Energy	3156.59169172	Eh
Potential Energy	-4117.32423708	Eh
Kinetic Energy	2055.89208619	Eh
Virial Ratio	2.00269473
Dispersion correction	-0.020223117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.80420	11.33066	1.52646
y	-18.34217	17.74061	-0.60157
z	9.28340	-6.97761	2.30578
μ [Debye]			7.19315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43215089	Eh
Final Single Point Energy	-2061.452374
CPCM Dielectric	-0.03862278	Eh
Nuclear Repulsion	2405.50219931	Eh
Dispersion correction	-0.020223117	Eh

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