tetraconazole_CONF14_gas

Title:	tetraconazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206332
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_CONF14_gas
Cl	-0.969165	0.477547	-2.979979
Cl	-3.286451	3.397330	0.846993
F	3.653165	-0.761695	-0.983362
F	2.275599	0.894009	-1.109791
F	4.715259	0.265563	1.324045
F	3.290631	1.921311	1.246591
O	2.151752	-0.482674	0.650652
N	-1.555066	-2.754118	0.110196
N	-1.109962	-3.324908	1.234176
N	-3.284490	-2.819346	1.425145
C	0.234010	-1.234672	-0.734860
C	-0.668749	-2.457067	-0.983725
C	1.345179	-1.588498	0.253518
C	-0.603862	-0.048038	-0.336526
C	-1.206646	0.772488	-1.287304
C	-0.877119	0.236259	0.998683
C	2.956779	0.120660	-0.224098
C	-2.027973	1.833062	-0.939568
C	-1.697112	1.283713	1.377371
C	-2.853695	-2.450995	0.246351
C	-2.265811	2.082223	0.400177
C	3.958498	1.019813	0.504617
C	-2.180746	-3.344943	1.992015
H	0.697643	-1.030739	-1.702210
H	-1.283724	-2.267555	-1.863212
H	-0.067795	-3.343677	-1.192626
H	0.943344	-1.980395	1.184852
H	1.963666	-2.380738	-0.176485
H	-0.445757	-0.376591	1.778462
H	-2.473356	2.453376	-1.704020
H	-1.890607	1.475106	2.423002
H	-3.431723	-1.971790	-0.529026
H	4.605326	1.542529	-0.205564
H	-2.165232	-3.760993	2.987092

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	1.734513
Cl2	C21	1.723617
F3	C17	1.356461
F4	C17	1.358870
F5	C22	1.346493
F6	C22	1.345091
O7	C13	1.425174
O7	C17	1.333142
N8	C12	1.438909
N8	C20	1.340470
N8	N9	1.336881
N9	C23	1.311983
N10	C23	1.347533
N10	C20	1.307984
C11	C12	1.539856
C11	C13	1.528653
C11	C14	1.506254
C11	H24	1.091930
C12	H26	1.091267
C12	H25	1.089774
C13	H28	1.093194
C13	H27	1.087399
C14	C15	1.393051
C14	C16	1.392220
C15	C18	1.385755
C16	C19	1.383095
C16	H29	1.081533
C17	C22	1.530667
C18	C21	1.383317
C18	H30	1.080529
C19	C21	1.384177
C19	H31	1.080470
C20	H32	1.079335
C22	H33	1.093607
C23	H34	1.078664

Total SCF energy

	Value	Units
Total Energy	-2061.41421262	Eh
Nuclear Repulsion	2399.72994543	Eh
Electronic Energy	-4461.14415805	Eh
One Electron Energy	-7611.47308711	Eh
Two Electron Energy	3150.32892906	Eh
Potential Energy	-4117.27629609	Eh
Kinetic Energy	2055.86208348	Eh
Virial Ratio	2.00270063
Dispersion correction	-0.020235726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.42938	10.78833	0.35894
y	-18.24229	17.91540	-0.32689
z	3.39578	-4.31187	-0.91609
μ [Debye]			2.63529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41421262	Eh
Final Single Point Energy	-2061.43444834
Nuclear Repulsion	2399.72994543	Eh
Dispersion correction	-0.020235726	Eh

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