tetraconazole_CONF361_gas

Title:	tetraconazole_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206275
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_CONF361_gas
Cl	-1.728610	0.836761	-2.996772
Cl	-3.023007	3.487233	1.457491
F	2.835983	-0.396454	1.540020
F	4.017845	-1.282608	-0.034335
F	5.004715	1.086116	0.834341
F	3.122352	2.086937	0.356054
O	2.104489	-0.268032	-0.565783
N	-1.550321	-2.645220	-0.106791
N	-0.823999	-3.347366	0.768925
N	-2.838772	-2.874052	1.628228
C	-0.040732	-1.016605	-1.226564
C	-0.991999	-2.216526	-1.361747
C	1.263252	-1.421581	-0.555947
C	-0.749508	0.134405	-0.557259
C	-1.553255	1.014126	-1.279356
C	-0.692366	0.327826	0.820184
C	3.173742	-0.257026	0.239006
C	-2.253438	2.046869	-0.676507
C	-1.383953	1.345379	1.452041
C	-2.747208	-2.363715	0.427318
C	-2.159603	2.205991	0.694471
C	3.926373	1.058697	0.028756
C	-1.637636	-3.463447	1.791528
H	0.210300	-0.724461	-2.249923
H	-1.817696	-1.946179	-2.019631
H	-0.478658	-3.065290	-1.816028
H	1.107516	-1.799792	0.454605
H	1.725940	-2.226638	-1.133977
H	-0.094352	-0.333193	1.432541
H	-2.860685	2.715247	-1.269895
H	-1.317374	1.466636	2.523600
H	-3.504900	-1.794164	-0.088892
H	4.248153	1.166946	-1.010198
H	-1.355175	-3.997737	2.684961

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	1.735432
Cl2	C21	1.723150
F3	C17	1.351354
F4	C17	1.356113
F5	C22	1.346306
F6	C22	1.345679
O7	C13	1.427744
O7	C17	1.338323
N8	C12	1.438894
N8	C20	1.340543
N8	N9	1.336948
N9	C23	1.311944
N10	C23	1.347880
N10	C20	1.308057
C11	C12	1.537203
C11	C13	1.521219
C11	C14	1.508362
C11	H24	1.093448
C12	H26	1.091004
C12	H25	1.089805
C13	H28	1.093762
C13	H27	1.090189
C14	C15	1.393321
C14	C16	1.392130
C15	C18	1.385728
C16	C19	1.383094
C16	H29	1.081456
C17	C22	1.530289
C18	C21	1.383367
C18	H30	1.080550
C19	C21	1.384268
C19	H31	1.080451
C20	H32	1.079332
C22	H33	1.093017
C23	H34	1.078644

Total SCF energy

	Value	Units
Total Energy	-2061.41707482	Eh
Nuclear Repulsion	2369.35466917	Eh
Electronic Energy	-4430.77174399	Eh
One Electron Energy	-7550.53702411	Eh
Two Electron Energy	3119.76528012	Eh
Potential Energy	-4117.27510532	Eh
Kinetic Energy	2055.85803051	Eh
Virial Ratio	2.00270400
Dispersion correction	-0.019527916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.40703	11.27876	-0.12827
y	-17.24785	16.96265	-0.28520
z	-2.92304	1.50185	-1.42119
μ [Debye]			3.69880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41707482	Eh
Final Single Point Energy	-2061.43660273
Nuclear Repulsion	2369.35466917	Eh
Dispersion correction	-0.019527916	Eh

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