tetraconazole_CONF89_gas

Title:	tetraconazole_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433292
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_CONF89_gas
Cl	-0.994938	1.201293	-2.820659
Cl	-4.972471	2.802810	0.361216
F	3.173459	-0.424485	-1.375829
F	3.526858	1.243742	-0.049789
F	5.073571	-0.347183	1.569476
F	5.716847	-0.346894	-0.517882
O	2.464657	-0.562231	0.739743
N	-0.860410	-2.185337	0.288229
N	-0.433436	-2.514369	1.511381
N	-2.615267	-2.980508	1.296022
C	0.290404	-0.068669	-0.329145
C	0.007210	-1.542148	-0.664042
C	1.218117	0.118495	0.873759
C	-1.006662	0.681101	-0.149630
C	-1.665634	1.277455	-1.224907
C	-1.644570	0.750934	1.087677
C	3.420853	-0.098735	-0.076289
C	-2.877941	1.933135	-1.080376
C	-2.856303	1.395595	1.262131
C	-2.167346	-2.462119	0.181265
C	-3.465204	1.990765	0.171210
C	4.747837	-0.748559	0.326109
C	-1.517949	-2.989205	2.078015
H	0.795719	0.343457	-1.204028
H	-0.479963	-1.595762	-1.637836
H	0.934543	-2.108932	-0.731798
H	1.374355	1.184332	1.052894
H	0.796123	-0.316840	1.775320
H	-1.197277	0.277133	1.951232
H	-3.356464	2.389574	-1.934998
H	-3.323514	1.425370	2.235980
H	-2.738644	-2.273657	-0.714888
H	4.675593	-1.839157	0.304834
H	-1.513136	-3.361967	3.090387

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	1.732645
Cl2	C21	1.722607
F3	C17	1.362395
F4	C17	1.346916
F5	C22	1.346539
F6	C22	1.346342
O7	C13	1.426608
O7	C17	1.339794
N8	C20	1.340198
N8	C12	1.439888
N8	N9	1.336664
N9	C23	1.312521
N10	C23	1.347477
N10	C20	1.308451
C11	H24	1.091151
C11	C13	1.530575
C11	C12	1.537366
C11	C14	1.508894
C12	H25	1.090177
C12	H26	1.088936
C13	H27	1.092020
C13	H28	1.086466
C14	C16	1.393819
C14	C15	1.395028
C15	C18	1.385819
C16	C19	1.383589
C16	H29	1.081797
C17	C22	1.531366
C18	C21	1.383715
C18	H30	1.080601
C19	C21	1.383870
C19	H31	1.080534
C20	H32	1.079347
C22	H33	1.093195
C23	H34	1.078829

Total SCF energy

	Value	Units
Total Energy	-2061.41482741	Eh
Nuclear Repulsion	2337.38302648	Eh
Electronic Energy	-4398.79785389	Eh
One Electron Energy	-7486.32525434	Eh
Two Electron Energy	3087.52740045	Eh
Potential Energy	-4117.26152551	Eh
Kinetic Energy	2055.84669811	Eh
Virial Ratio	2.00270844
Dispersion correction	-0.019545185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.08228	11.77910	-0.30318
y	-11.31694	11.25201	-0.06493
z	7.66119	-7.94393	-0.28274
μ [Debye]			1.06656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41482741	Eh
Final Single Point Energy	-2061.43437259
Nuclear Repulsion	2337.38302648	Eh
Dispersion correction	-0.019545185	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License