tetraconazole_CONF203_gas

Title:	tetraconazole_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433332
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_CONF203_gas
Cl	-0.974821	0.635678	-2.943123
Cl	-3.333923	3.527489	0.878388
F	3.988872	-0.947692	-0.150622
F	2.742558	0.419284	-1.259716
F	4.779602	1.666760	-0.007773
F	4.144599	0.866972	1.923454
O	2.021239	-0.345970	0.715203
N	-1.603321	-2.682703	0.107116
N	-1.146948	-3.334028	1.182332
N	-3.306860	-2.802383	1.451640
C	0.167174	-1.122320	-0.700384
C	-0.731925	-2.337940	-0.985085
C	1.261828	-1.481464	0.303952
C	-0.673906	0.062349	-0.301044
C	-1.244702	0.906323	-1.251892
C	-0.979922	0.325173	1.032126
C	3.083108	0.041857	0.000395
C	-2.058675	1.973366	-0.904764
C	-1.794280	1.377555	1.409441
C	-2.893051	-2.366012	0.289893
C	-2.325374	2.203184	0.432942
C	3.717654	1.243989	0.703717
C	-2.202666	-3.384808	1.959482
H	0.651390	-0.901332	-1.652788
H	-1.356132	-2.120753	-1.851704
H	-0.128470	-3.213028	-1.231081
H	0.848822	-1.897313	1.220429
H	1.903513	-2.255122	-0.124599
H	-0.578994	-0.309986	1.810764
H	-2.477718	2.611995	-1.669096
H	-2.014315	1.551369	2.452980
H	-3.477451	-1.827400	-0.440799
H	3.000601	2.062493	0.806930
H	-2.175326	-3.866030	2.924831

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	1.733882
Cl2	C21	1.723188
F3	C17	1.349971
F4	C17	1.358788
F5	C22	1.346361
F6	C22	1.346173
O7	C13	1.426597
O7	C17	1.337507
N8	C12	1.439130
N8	N9	1.337382
N8	C20	1.340561
N9	C23	1.311900
N10	C23	1.347727
N10	C20	1.308172
C11	C12	1.538560
C11	H24	1.091043
C11	C13	1.528379
C11	C14	1.506761
C12	H26	1.091078
C12	H25	1.089878
C13	H28	1.092686
C13	H27	1.087858
C14	C16	1.392862
C14	C15	1.393633
C15	C18	1.386229
C16	C19	1.383132
C16	H29	1.081872
C17	C22	1.530501
C18	C21	1.383258
C18	H30	1.080577
C19	C21	1.384657
C19	H31	1.080556
C20	H32	1.079600
C22	H33	1.093054
C23	H34	1.078991

Total SCF energy

	Value	Units
Total Energy	-2061.41528570	Eh
Nuclear Repulsion	2370.74905822	Eh
Electronic Energy	-4432.16434391	Eh
One Electron Energy	-7553.08231733	Eh
Two Electron Energy	3120.91797341	Eh
Potential Energy	-4117.27385334	Eh
Kinetic Energy	2055.85856764	Eh
Virial Ratio	2.00270287
Dispersion correction	-0.019744766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.23633	13.77836	-0.45797
y	-17.20273	17.08059	-0.12214
z	4.30394	-4.86687	-0.56293
μ [Debye]			1.87051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4152857	Eh
Final Single Point Energy	-2061.43503047
Nuclear Repulsion	2370.74905822	Eh
Dispersion correction	-0.019744766	Eh

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