tetraconazole_CONF29_gas

Title:	tetraconazole_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433319
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_CONF29_gas
Cl	-1.112175	0.807311	-2.855736
Cl	-3.333574	3.413043	1.244548
F	4.084677	-1.312660	0.161626
F	3.134367	-0.308149	-1.493091
F	4.093906	1.039563	1.601283
F	3.131674	2.053166	-0.079687
O	2.065307	-0.415687	0.469106
N	-1.630107	-2.721669	-0.035275
N	-1.124652	-3.444580	0.969507
N	-3.274208	-2.950973	1.367956
C	0.108788	-1.104723	-0.787492
C	-0.806939	-2.290256	-1.134329
C	1.237316	-1.533908	0.144146
C	-0.713801	0.049821	-0.272991
C	-1.321168	0.956350	-1.140065
C	-0.967864	0.219589	1.085317
C	3.243019	-0.290138	-0.136845
C	-2.123081	1.992886	-0.689314
C	-1.768122	1.240171	1.566033
C	-2.912030	-2.428021	0.224768
C	-2.338997	2.128064	0.670359
C	3.921257	1.020071	0.266724
C	-2.146155	-3.559634	1.784987
H	0.569252	-0.810026	-1.732801
H	-1.468507	-2.000683	-1.950677
H	-0.220217	-3.143329	-1.478834
H	0.870331	-1.933170	1.087605
H	1.806697	-2.338584	-0.327898
H	-0.535014	-0.464505	1.802759
H	-2.570670	2.682371	-1.390794
H	-1.945240	1.341618	2.627093
H	-3.528918	-1.840870	-0.438586
H	4.892301	1.125178	-0.225444
H	-2.075379	-4.109169	2.710661

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	1.734767
Cl2	C21	1.723383
F3	C17	1.357580
F4	C17	1.360710
F5	C22	1.345821
F6	C22	1.345633
O7	C17	1.330393
O7	C13	1.428841
N8	C12	1.439320
N8	N9	1.337038
N8	C20	1.340589
N9	C23	1.312141
N10	C23	1.347919
N10	C20	1.308255
C11	C12	1.537641
C11	C13	1.525033
C11	H24	1.092008
C11	C14	1.508090
C12	H26	1.091174
C12	H25	1.089931
C13	H27	1.088211
C13	H28	1.092943
C14	C16	1.392253
C14	C15	1.393738
C15	C18	1.385874
C16	C19	1.383144
C16	H29	1.081696
C17	C22	1.529550
C18	C21	1.383331
C18	H30	1.080648
C19	C21	1.384371
C19	H31	1.080514
C20	H32	1.079507
C22	H33	1.093711
C23	H34	1.078828

Total SCF energy

	Value	Units
Total Energy	-2061.41561922	Eh
Nuclear Repulsion	2374.09512587	Eh
Electronic Energy	-4435.51074509	Eh
One Electron Energy	-7560.15695392	Eh
Two Electron Energy	3124.64620883	Eh
Potential Energy	-4117.27186254	Eh
Kinetic Energy	2055.85624332	Eh
Virial Ratio	2.00270417
Dispersion correction	-0.019550657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.17314	11.52309	0.34996
y	-17.74215	17.44510	-0.29705
z	2.58380	-3.42703	-0.84323
μ [Debye]			2.44032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41561922	Eh
Final Single Point Energy	-2061.43516988
Nuclear Repulsion	2374.09512587	Eh
Dispersion correction	-0.019550657	Eh

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