tetraconazole_CONF2_gas

Title:	tetraconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206318
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_CONF2_gas
Cl	-1.007622	0.556616	-2.980306
Cl	-3.210259	3.448590	0.934229
F	3.727054	-0.754946	-0.968922
F	2.315289	0.860404	-1.194670
F	4.665621	0.354462	1.353473
F	3.200128	1.966639	1.180823
O	2.152551	-0.476892	0.594177
N	-1.553378	-2.727419	0.078741
N	-1.084757	-3.341907	1.169708
N	-3.241999	-2.801782	1.445304
C	0.221362	-1.201364	-0.784538
C	-0.695949	-2.412711	-1.033249
C	1.349247	-1.577768	0.176758
C	-0.597189	-0.013147	-0.352428
C	-1.207749	0.829108	-1.279006
C	-0.842580	0.253143	0.991957
C	2.977077	0.126537	-0.261402
C	-2.008467	1.894593	-0.899540
C	-1.641268	1.305153	1.402138
C	-2.840722	-2.403696	0.265662
C	-2.217064	2.126467	0.448178
C	3.922936	1.068789	0.487150
C	-2.131765	-3.366139	1.960032
H	0.667199	-0.986221	-1.757512
H	-1.333132	-2.201058	-1.891680
H	-0.107338	-3.298824	-1.276520
H	0.963095	-1.999280	1.101898
H	1.965777	-2.353288	-0.285264
H	-0.405225	-0.377737	1.753838
H	-2.460342	2.532088	-1.645837
H	-1.812480	1.482945	2.454038
H	-3.433004	-1.888913	-0.475485
H	4.583404	1.594523	-0.208269
H	-2.093462	-3.814253	2.940544

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	1.734567
Cl2	C21	1.723569
F3	C17	1.356489
F4	C17	1.359233
F5	C22	1.346239
F6	C22	1.345276
O7	C13	1.425294
O7	C17	1.332661
N8	C12	1.439009
N8	C20	1.340519
N8	N9	1.336941
N9	C23	1.312031
N10	C23	1.347614
N10	C20	1.308071
C11	C12	1.539701
C11	C13	1.529018
C11	C14	1.506189
C11	H24	1.091666
C12	H26	1.091256
C12	H25	1.089818
C13	H28	1.093163
C13	H27	1.087506
C14	C15	1.393099
C14	C16	1.392300
C15	C18	1.385786
C16	C19	1.383068
C16	H29	1.081551
C17	C22	1.530627
C18	C21	1.383337
C18	H30	1.080532
C19	C21	1.384246
C19	H31	1.080471
C20	H32	1.079397
C22	H33	1.093719
C23	H34	1.078739

Total SCF energy

	Value	Units
Total Energy	-2061.41428537	Eh
Nuclear Repulsion	2399.85867854	Eh
Electronic Energy	-4461.27296390	Eh
One Electron Energy	-7611.73104594	Eh
Two Electron Energy	3150.45808203	Eh
Potential Energy	-4117.27510143	Eh
Kinetic Energy	2055.86081607	Eh
Virial Ratio	2.00270129
Dispersion correction	-0.020214211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.42005	10.76523	0.34518
y	-18.33677	18.03316	-0.30361
z	3.13561	-4.06436	-0.92875
μ [Debye]			2.63404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41428537	Eh
Final Single Point Energy	-2061.43449958
Nuclear Repulsion	2399.85867854	Eh
Dispersion correction	-0.020214211	Eh

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