tetraconazole_CONF52_gas

Title:	tetraconazole_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433305
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_CONF52_gas
Cl	-0.927234	1.258287	-2.699884
Cl	-4.919148	2.824269	0.483623
F	3.288846	0.792311	-0.499059
F	3.855918	0.579690	1.571215
F	5.718597	-0.395812	-0.144728
F	4.244139	-1.746643	-1.025600
O	2.366060	-0.841739	0.718517
N	-0.997910	-2.319178	0.139491
N	-0.627381	-2.788162	1.335230
N	-2.824116	-3.104415	1.020826
C	0.245659	-0.203414	-0.259676
C	-0.069386	-1.635488	-0.722975
C	1.137501	-0.158277	0.980050
C	-1.029653	0.577258	-0.068719
C	-1.637424	1.263561	-1.119832
C	-1.695883	0.594710	1.155259
C	3.469312	-0.124428	0.479449
C	-2.826443	1.957662	-0.962397
C	-2.885758	1.275805	1.341869
C	-2.314442	-2.508068	-0.026295
C	-3.442108	1.962507	0.276938
C	4.592956	-1.090816	0.099561
C	-1.753054	-3.251296	1.825589
H	0.810820	0.255039	-1.073408
H	-0.514170	-1.597271	-1.717541
H	0.843957	-2.224857	-0.795855
H	1.305229	0.879439	1.277347
H	0.695059	-0.684622	1.822896
H	-1.288209	0.050478	1.996792
H	-3.264864	2.485393	-1.797251
H	-3.376644	1.264438	2.304388
H	-2.846491	-2.200706	-0.913667
H	4.777868	-1.814904	0.896840
H	-1.800262	-3.720727	2.795745

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	1.732328
Cl2	C21	1.722498
F3	C17	1.352944
F4	C17	1.355433
F5	C22	1.345279
F6	C22	1.348247
O7	C17	1.337480
O7	C13	1.429992
N8	N9	1.336798
N8	C20	1.340306
N8	C12	1.439943
N9	C23	1.312282
N10	C23	1.347736
N10	C20	1.308381
C11	H24	1.091671
C11	C13	1.527855
C11	C12	1.537770
C11	C14	1.507426
C12	H26	1.089432
C12	H25	1.090163
C13	H27	1.092416
C13	H28	1.087742
C14	C16	1.393660
C14	C15	1.394717
C15	C18	1.385759
C16	C19	1.383660
C16	H29	1.081926
C17	C22	1.529966
C18	C21	1.383842
C18	H30	1.080599
C19	C21	1.383894
C19	H31	1.080528
C20	H32	1.079341
C22	H33	1.092772
C23	H34	1.078794

Total SCF energy

	Value	Units
Total Energy	-2061.41666613	Eh
Nuclear Repulsion	2334.56379855	Eh
Electronic Energy	-4395.98046468	Eh
One Electron Energy	-7480.75417439	Eh
Two Electron Energy	3084.77370970	Eh
Potential Energy	-4117.27154118	Eh
Kinetic Energy	2055.85487505	Eh
Virial Ratio	2.00270534
Dispersion correction	-0.019356722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.25622	12.12417	-0.13205
y	-11.44736	11.51688	0.06952
z	7.51670	-7.44947	0.06723
μ [Debye]			0.41603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41666613	Eh
Final Single Point Energy	-2061.43602285
Nuclear Repulsion	2334.56379855	Eh
Dispersion correction	-0.019356722	Eh

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