tetraconazole_CONF194_gas

Title:	tetraconazole_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206319
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_CONF194_gas
Cl	-1.487964	-0.072763	-2.917558
Cl	-2.533859	3.760325	0.650620
F	3.969390	0.129517	-1.201334
F	2.283480	1.349893	-0.631583
F	2.813562	0.793274	2.047377
F	4.450659	1.737032	0.950070
O	2.294356	-0.811585	-0.071529
N	-1.353356	-2.848796	0.786860
N	-2.176609	-3.396352	-0.108881
N	-3.258774	-3.015061	1.816005
C	0.072102	-1.511066	-0.692959
C	0.007661	-2.540932	0.436058
C	1.504623	-1.295933	-1.161298
C	-0.596095	-0.202907	-0.352099
C	-1.324471	0.516630	-1.297152
C	-0.469995	0.372575	0.909118
C	3.027373	0.297300	-0.240262
C	-1.925486	1.729986	-1.001986
C	-1.054634	1.582949	1.233524
C	-2.016865	-2.621773	1.928713
C	-1.788065	2.253924	0.270526
C	3.736520	0.606303	1.080345
C	-3.306458	-3.478530	0.550439
H	-0.450686	-1.961906	-1.540027
H	0.501344	-3.459800	0.113350
H	0.518672	-2.205355	1.337591
H	1.942417	-2.240853	-1.493370
H	1.512083	-0.611222	-2.011207
H	0.112121	-0.126586	1.671270
H	-2.489762	2.257557	-1.757365
H	-0.934200	2.001860	2.222216
H	-1.560145	-2.179489	2.800954
H	4.399949	-0.211043	1.373232
H	-4.197227	-3.890581	0.103457

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	1.732002
Cl2	C21	1.723347
F3	C17	1.356173
F4	C17	1.347019
F5	C22	1.349800
F6	C22	1.343694
O7	C13	1.430338
O7	C17	1.339929
N8	C12	1.438822
N8	C20	1.340004
N8	N9	1.334135
N9	C23	1.310731
N10	C23	1.348605
N10	C20	1.307561
C11	C12	1.529528
C11	C13	1.522413
C11	C14	1.507963
C11	H24	1.092743
C12	H25	1.091871
C12	H26	1.089269
C13	H27	1.093073
C13	H28	1.091435
C14	C15	1.393338
C14	C16	1.392031
C15	C18	1.385848
C16	C19	1.382768
C16	H29	1.081155
C17	C22	1.530482
C18	C21	1.382998
C18	H30	1.080433
C19	C21	1.384014
C19	H31	1.080510
C20	H32	1.079358
C22	H33	1.092692
C23	H34	1.078447

Total SCF energy

	Value	Units
Total Energy	-2061.41497968	Eh
Nuclear Repulsion	2391.36362840	Eh
Electronic Energy	-4452.77860808	Eh
One Electron Energy	-7594.56740565	Eh
Two Electron Energy	3141.78879756	Eh
Potential Energy	-4117.28212131	Eh
Kinetic Energy	2055.86714162	Eh
Virial Ratio	2.00269854
Dispersion correction	-0.019778670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.79373	9.00038	1.20665
y	-20.57378	19.85024	-0.72354
z	4.63961	-4.53309	0.10652
μ [Debye]			3.58642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41497968	Eh
Final Single Point Energy	-2061.43475835
Nuclear Repulsion	2391.3636284	Eh
Dispersion correction	-0.019778670	Eh

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