tetraconazole_CONF33_gas

Title:	tetraconazole_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206281
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_CONF33_gas
Cl	-0.974218	0.827816	-2.948575
Cl	-5.059534	2.612432	-0.008765
F	3.263943	0.861304	-0.901043
F	3.883129	1.187674	1.138626
F	4.364411	-1.662154	-0.847363
F	5.029517	-1.317601	1.206046
O	2.463714	-0.478044	0.704885
N	-0.815336	-2.230480	0.484541
N	-0.435597	-2.388768	1.755954
N	-2.579756	-2.990507	1.502833
C	0.293246	-0.153255	-0.319370
C	0.067799	-1.663301	-0.501355
C	1.204938	0.181753	0.861223
C	-1.027958	0.568055	-0.240495
C	-1.680231	1.038231	-1.380042
C	-1.692020	0.738916	0.973101
C	3.513857	0.214810	0.270037
C	-2.912529	1.669589	-1.321629
C	-2.924430	1.361410	1.062216
C	-2.100887	-2.585527	0.354389
C	-3.526746	1.830229	-0.092189
C	4.708218	-0.714999	0.047964
C	-1.524099	-2.847946	2.327850
H	0.810650	0.177965	-1.221346
H	-0.382452	-1.838287	-1.478822
H	1.017416	-2.197115	-0.477278
H	1.320399	1.265080	0.942490
H	0.808540	-0.188890	1.803625
H	-1.248066	0.363513	1.885439
H	-3.385557	2.027654	-2.224785
H	-3.412548	1.471317	2.019918
H	-2.634139	-2.534640	-0.582632
H	5.573786	-0.161405	-0.326485
H	-1.552206	-3.097413	3.377028

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	1.732924
Cl2	C21	1.722858
F3	C17	1.360823
F4	C17	1.355460
F5	C22	1.347930
F6	C22	1.344439
O7	C13	1.429787
O7	C17	1.331142
N8	C12	1.440004
N8	C20	1.340015
N8	N9	1.336319
N9	C23	1.312534
N10	C23	1.347363
N10	C20	1.308529
C11	C12	1.537590
C11	C13	1.528794
C11	C14	1.507345
C11	H24	1.091318
C12	H25	1.090315
C12	H26	1.089637
C13	H27	1.092489
C13	H28	1.087488
C14	C15	1.394666
C14	C16	1.393911
C15	C18	1.385851
C16	C19	1.383573
C16	H29	1.081842
C17	C22	1.529823
C18	C21	1.383687
C18	H30	1.080582
C19	C21	1.383917
C19	H31	1.080524
C20	H32	1.079331
C22	H33	1.093566
C23	H34	1.078795

Total SCF energy

	Value	Units
Total Energy	-2061.41608570	Eh
Nuclear Repulsion	2340.13765880	Eh
Electronic Energy	-4401.55374450	Eh
One Electron Energy	-7492.07170610	Eh
Two Electron Energy	3090.51796160	Eh
Potential Energy	-4117.27309631	Eh
Kinetic Energy	2055.85701060	Eh
Virial Ratio	2.00270402
Dispersion correction	-0.019382661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.01696	10.25187	0.23491
y	-8.02223	8.61545	0.59322
z	6.95166	-7.51573	-0.56406
μ [Debye]			2.16465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4160857	Eh
Final Single Point Energy	-2061.43546837
Nuclear Repulsion	2340.1376588	Eh
Dispersion correction	-0.019382661	Eh

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