tetraconazole_CONF60_gas

Title:	tetraconazole_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206242
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_CONF60_gas
Cl	-0.972650	0.820171	-2.960888
Cl	-5.016823	2.707384	-0.028391
F	3.281439	0.926364	-0.983158
F	3.943203	1.335869	1.027534
F	4.390268	-1.586306	-0.858736
F	5.093143	-1.168999	1.168415
O	2.520243	-0.349604	0.693183
N	-0.759529	-2.116358	0.544895
N	-0.370775	-2.245364	1.816871
N	-2.515850	-2.855164	1.592318
C	0.337656	-0.057129	-0.318342
C	0.116074	-1.572016	-0.460310
C	1.259958	0.308465	0.844771
C	-0.984925	0.662128	-0.244598
C	-1.655910	1.087461	-1.390922
C	-1.630661	0.877300	0.971715
C	3.557851	0.327542	0.207295
C	-2.888730	1.718016	-1.337655
C	-2.862998	1.500805	1.056087
C	-2.045454	-2.475790	0.431705
C	-3.484192	1.924278	-0.105776
C	4.749699	-0.607858	-0.003957
C	-1.454517	-2.693275	2.406448
H	0.844172	0.253695	-1.233496
H	-0.338670	-1.773907	-1.430420
H	1.067636	-2.101915	-0.427670
H	1.372193	1.393741	0.901988
H	0.874697	-0.043910	1.798747
H	-1.171789	0.537945	1.890726
H	-3.376340	2.040736	-2.246351
H	-3.336417	1.646999	2.016317
H	-2.585136	-2.446366	-0.502537
H	5.607571	-0.067545	-0.413681
H	-1.475105	-2.919219	3.461123

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	1.732940
Cl2	C21	1.722847
F3	C17	1.360944
F4	C17	1.355733
F5	C22	1.348035
F6	C22	1.344355
O7	C13	1.429808
O7	C17	1.330881
N8	C12	1.439940
N8	C20	1.340002
N8	N9	1.336299
N9	C23	1.312525
N10	C23	1.347384
N10	C20	1.308518
C11	C12	1.537575
C11	C13	1.528768
C11	C14	1.507312
C11	H24	1.091181
C12	H25	1.090259
C12	H26	1.089646
C13	H27	1.092563
C13	H28	1.087504
C14	C15	1.394700
C14	C16	1.393805
C15	C18	1.385742
C16	C19	1.383666
C16	H29	1.081807
C17	C22	1.529739
C18	C21	1.383707
C18	H30	1.080574
C19	C21	1.383885
C19	H31	1.080528
C20	H32	1.079319
C22	H33	1.093506
C23	H34	1.078802

Total SCF energy

	Value	Units
Total Energy	-2061.41604791	Eh
Nuclear Repulsion	2340.90410478	Eh
Electronic Energy	-4402.32015269	Eh
One Electron Energy	-7493.59948635	Eh
Two Electron Energy	3091.27933365	Eh
Potential Energy	-4117.27357335	Eh
Kinetic Energy	2055.85752544	Eh
Virial Ratio	2.00270375
Dispersion correction	-0.019399690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86966	10.10331	0.23365
y	-7.77382	8.36199	0.58817
z	7.34016	-7.92015	-0.57999
μ [Debye]			2.18199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41604791	Eh
Final Single Point Energy	-2061.4354476
Nuclear Repulsion	2340.90410478	Eh
Dispersion correction	-0.019399690	Eh

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