tetraconazole_CONF76_gas

Title:	tetraconazole_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206230
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_CONF76_gas
Cl	-0.860665	0.619415	-2.943537
Cl	-3.310936	3.516847	0.816132
F	3.712403	-0.737234	-0.663369
F	2.332318	0.881996	-1.022270
F	4.673342	1.752577	-0.028731
F	4.486794	0.438636	1.705677
O	2.048386	-0.399972	0.789441
N	-1.594574	-2.707375	0.109114
N	-1.164729	-3.357624	1.195819
N	-3.328239	-2.815875	1.415914
C	0.197813	-1.155982	-0.671665
C	-0.698971	-2.371327	-0.965832
C	1.270738	-1.513721	0.357002
C	-0.644832	0.034892	-0.296608
C	-1.179009	0.886933	-1.260937
C	-0.987457	0.295843	1.027733
C	2.936047	0.170271	-0.035664
C	-1.994446	1.959048	-0.934035
C	-1.804369	1.353432	1.384882
C	-2.886387	-2.383311	0.263309
C	-2.299118	2.186582	0.396004
C	3.795519	1.135830	0.784078
C	-2.237441	-3.401207	1.949707
H	0.698913	-0.948840	-1.618958
H	-1.303504	-2.156755	-1.847086
H	-0.092937	-3.249505	-1.193765
H	0.835639	-1.914170	1.269813
H	1.911795	-2.299137	-0.051310
H	-0.615623	-0.345978	1.815352
H	-2.384347	2.604749	-1.707749
H	-2.054335	1.525024	2.422031
H	-3.451864	-1.842818	-0.480640
H	3.175739	1.883884	1.285077
H	-2.234250	-3.881276	2.915750

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	1.733220
Cl2	C21	1.723336
F3	C17	1.349188
F4	C17	1.358099
F5	C22	1.345960
F6	C22	1.346583
O7	C13	1.425544
O7	C17	1.339372
N8	C12	1.438938
N8	C20	1.340737
N8	N9	1.337355
N9	C23	1.311853
N10	C23	1.348106
N10	C20	1.307992
C11	C12	1.538772
C11	C13	1.528823
C11	C14	1.506287
C11	H24	1.091500
C12	H26	1.091067
C12	H25	1.090005
C13	H28	1.092955
C13	H27	1.087610
C14	C15	1.393287
C14	C16	1.392611
C15	C18	1.386085
C16	C19	1.383255
C16	H29	1.081914
C17	C22	1.530677
C18	C21	1.383329
C18	H30	1.080549
C19	C21	1.384484
C19	H31	1.080558
C20	H32	1.079517
C22	H33	1.093029
C23	H34	1.078756

Total SCF energy

	Value	Units
Total Energy	-2061.41478814	Eh
Nuclear Repulsion	2384.06986359	Eh
Electronic Energy	-4445.48465173	Eh
One Electron Energy	-7579.81066565	Eh
Two Electron Energy	3134.32601392	Eh
Potential Energy	-4117.27338179	Eh
Kinetic Energy	2055.85859365	Eh
Virial Ratio	2.00270262
Dispersion correction	-0.020045599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.71315	13.37064	-0.34250
y	-17.90760	17.71049	-0.19711
z	5.50392	-5.86118	-0.35726
μ [Debye]			1.35407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41478814	Eh
Final Single Point Energy	-2061.43483374
Nuclear Repulsion	2384.06986359	Eh
Dispersion correction	-0.020045599	Eh

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