tetraconazole_CONF236_gas

Title:	tetraconazole_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206302
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_CONF236_gas
Cl	-2.502872	0.469053	-2.620750
Cl	-2.034021	5.166758	-0.130022
F	3.234432	-1.616169	-0.762638
F	2.939610	0.488624	-1.135940
F	3.401456	-1.145969	1.932663
F	3.066918	0.984585	1.584034
O	1.444388	-0.604650	0.107912
N	-0.782750	-2.830948	1.019154
N	-1.589346	-3.675539	0.372010
N	0.205285	-4.759789	1.165900
C	-0.885372	-0.756861	-0.298151
C	-1.074725	-1.422458	1.070375
C	0.497971	-1.018471	-0.878470
C	-1.188385	0.721204	-0.249848
C	-1.913658	1.358567	-1.256653
C	-0.714345	1.527934	0.783279
C	2.732078	-0.484047	-0.216385
C	-2.180425	2.718686	-1.230007
C	-0.964824	2.887472	0.836119
C	0.290000	-3.492331	1.479309
C	-1.704763	3.475711	-0.174857
C	3.545471	-0.148818	1.035027
C	-0.960177	-4.820155	0.489540
H	-1.589715	-1.242469	-0.976605
H	-0.429489	-0.989503	1.832389
H	-2.105126	-1.290030	1.399475
H	0.628140	-2.080763	-1.098444
H	0.620566	-0.457892	-1.808079
H	-0.118855	1.094918	1.574824
H	-2.749333	3.178287	-2.025410
H	-0.581401	3.482434	1.652687
H	1.093207	-3.011909	2.017591
H	4.605778	-0.021580	0.802371
H	-1.358652	-5.733184	0.075809

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	1.731811
Cl2	C21	1.723386
F3	C17	1.353681
F4	C17	1.354526
F5	C22	1.349371
F6	C22	1.347228
O7	C13	1.428252
O7	C17	1.333364
N8	C12	1.439346
N8	C20	1.341627
N8	N9	1.335188
N9	C23	1.311416
N10	C23	1.348855
N10	C20	1.308377
C11	C12	1.533538
C11	C13	1.522776
C11	C14	1.509578
C11	H24	1.091886
C12	H26	1.089757
C12	H25	1.088322
C13	H27	1.092610
C13	H28	1.092452
C14	C15	1.394958
C14	C16	1.393872
C15	C18	1.386289
C16	C19	1.383429
C16	H29	1.081043
C17	C22	1.529712
C18	C21	1.382998
C18	H30	1.080535
C19	C21	1.384055
C19	H31	1.080637
C20	H32	1.079673
C22	H33	1.092964
C23	H34	1.078693

Total SCF energy

	Value	Units
Total Energy	-2061.41780392	Eh
Nuclear Repulsion	2354.03801652	Eh
Electronic Energy	-4415.45582044	Eh
One Electron Energy	-7519.64418784	Eh
Two Electron Energy	3104.18836740	Eh
Potential Energy	-4117.27478765	Eh
Kinetic Energy	2055.85698373	Eh
Virial Ratio	2.00270487
Dispersion correction	-0.018909116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.64494	7.91890	0.27396
y	-13.15308	13.97156	0.81848
z	5.53868	-5.39412	0.14456
μ [Debye]			2.22441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41780392	Eh
Final Single Point Energy	-2061.43671303
Nuclear Repulsion	2354.03801652	Eh
Dispersion correction	-0.018909116	Eh

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