tetraconazole_CONF48_gas

Title:	tetraconazole_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206257
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_CONF48_gas
Cl	-2.039311	-0.253448	-2.741068
Cl	-3.109690	3.707767	0.668831
F	4.318238	-0.554266	-0.915325
F	3.326945	1.348887	-1.135385
F	4.203274	-0.327160	1.815299
F	3.153697	1.577791	1.615496
O	2.251693	-0.315695	-0.107638
N	-1.163759	-2.635015	0.769319
N	-1.898152	-3.339055	-0.094338
N	-3.076876	-2.903795	1.762096
C	0.124375	-1.191630	-0.731328
C	0.162490	-2.201764	0.419563
C	1.523893	-0.847384	-1.215347
C	-0.687625	0.035437	-0.393183
C	-1.688814	0.520407	-1.232899
C	-0.456662	0.748713	0.782369
C	3.428755	0.274994	-0.316872
C	-2.438448	1.643878	-0.916437
C	-1.186072	1.873207	1.121685
C	-1.884895	-2.376813	1.869190
C	-2.181668	2.312579	0.265627
C	4.021707	0.740289	1.014583
C	-3.034937	-3.480235	0.543419
H	-0.350541	-1.707462	-1.568359
H	0.747277	-3.074352	0.123031
H	0.627912	-1.792802	1.315355
H	2.021665	-1.747045	-1.588411
H	1.461093	-0.123790	-2.030969
H	0.325216	0.430913	1.458101
H	-3.212315	1.988657	-1.587021
H	-0.978622	2.403766	2.039967
H	-1.504053	-1.811526	2.706099
H	4.976551	1.251994	0.867377
H	-3.864668	-4.019592	0.114387

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	1.730975
Cl2	C21	1.723470
F3	C17	1.355359
F4	C17	1.354096
F5	C22	1.346685
F6	C22	1.347571
O7	C13	1.428077
O7	C17	1.333479
N8	C12	1.438392
N8	C20	1.340307
N8	N9	1.334507
N9	C23	1.311086
N10	C23	1.348783
N10	C20	1.307669
C11	C12	1.531788
C11	C13	1.520339
C11	C14	1.509761
C11	H24	1.091901
C12	H25	1.091475
C12	H26	1.089179
C13	H27	1.093775
C13	H28	1.092141
C14	C16	1.394284
C14	C15	1.393807
C15	C18	1.387187
C16	C19	1.382628
C16	H29	1.081177
C17	C22	1.529988
C18	C21	1.382162
C18	H30	1.080475
C19	C21	1.384592
C19	H31	1.080634
C20	H32	1.079355
C22	H33	1.093270
C23	H34	1.078623

Total SCF energy

	Value	Units
Total Energy	-2061.41668231	Eh
Nuclear Repulsion	2358.08068567	Eh
Electronic Energy	-4419.49736798	Eh
One Electron Energy	-7527.99873959	Eh
Two Electron Energy	3108.50137160	Eh
Potential Energy	-4117.28204748	Eh
Kinetic Energy	2055.86536517	Eh
Virial Ratio	2.00270023
Dispersion correction	-0.019060257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76743	8.13641	1.36898
y	-14.28184	14.51909	0.23725
z	3.23303	-3.37735	-0.14432
μ [Debye]			3.55053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41668231	Eh
Final Single Point Energy	-2061.43574256
Nuclear Repulsion	2358.08068567	Eh
Dispersion correction	-0.019060257	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License