tetraconazole_CONF332_gas

Title:	tetraconazole_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206280
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_CONF332_gas
Cl	-1.614571	0.722725	-3.091664
Cl	-3.079862	3.434904	1.271122
F	2.566640	-0.287567	1.618101
F	3.873698	-1.406893	0.315483
F	4.848313	1.042130	0.951033
F	3.058549	2.001626	0.144940
O	2.063604	-0.435256	-0.552447
N	-1.645086	-2.766264	-0.127266
N	-0.946190	-3.437400	0.793361
N	-3.003628	-2.981050	1.555059
C	-0.082121	-1.169578	-1.219422
C	-1.042160	-2.359445	-1.368671
C	1.198134	-1.569436	-0.501093
C	-0.797852	0.003654	-0.597405
C	-1.530510	0.904392	-1.367879
C	-0.818464	0.199976	0.780843
C	3.042461	-0.336101	0.354061
C	-2.231059	1.961948	-0.810027
C	-1.513849	1.241355	1.368235
C	-2.868061	-2.493696	0.348645
C	-2.213532	2.124150	0.563701
C	3.856938	0.922774	0.048179
C	-1.801234	-3.545516	1.782811
H	0.207244	-0.900987	-2.239047
H	-1.844058	-2.086087	-2.054293
H	-0.524916	-3.218763	-1.798274
H	1.015418	-1.898679	0.521638
H	1.658873	-2.408687	-1.029685
H	-0.282364	-0.478378	1.430365
H	-2.780366	2.646964	-1.439965
H	-1.508284	1.363689	2.441761
H	-3.611493	-1.948254	-0.212351
H	4.285658	0.878849	-0.956376
H	-1.548845	-4.056400	2.698726

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	1.735369
Cl2	C21	1.723093
F3	C17	1.351502
F4	C17	1.356112
F5	C22	1.346186
F6	C22	1.345626
O7	C13	1.427599
O7	C17	1.337815
N8	C12	1.438787
N8	C20	1.340318
N8	N9	1.336575
N9	C23	1.312174
N10	C23	1.347681
N10	C20	1.308177
C11	C12	1.536142
C11	C13	1.521491
C11	C14	1.508526
C11	H24	1.093393
C12	H26	1.091113
C12	H25	1.089882
C13	H28	1.093633
C13	H27	1.089846
C14	C15	1.393466
C14	C16	1.392313
C15	C18	1.385782
C16	C19	1.383134
C16	H29	1.081409
C17	C22	1.530262
C18	C21	1.383382
C18	H30	1.080651
C19	C21	1.384254
C19	H31	1.080488
C20	H32	1.079312
C22	H33	1.093097
C23	H34	1.078704

Total SCF energy

	Value	Units
Total Energy	-2061.41690471	Eh
Nuclear Repulsion	2372.00821965	Eh
Electronic Energy	-4433.42512436	Eh
One Electron Energy	-7555.88922459	Eh
Two Electron Energy	3122.46410023	Eh
Potential Energy	-4117.27606242	Eh
Kinetic Energy	2055.85915771	Eh
Virial Ratio	2.00270337
Dispersion correction	-0.019547293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.34528	11.28557	-0.05971
y	-17.98812	17.57383	-0.41429
z	-2.88920	1.48568	-1.40352
μ [Debye]			3.72274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41690471	Eh
Final Single Point Energy	-2061.43645201
Nuclear Repulsion	2372.00821965	Eh
Dispersion correction	-0.019547293	Eh

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