tetraconazole_CONF1156_gas

Title:	tetraconazole_CONF1156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206345
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_CONF1156_gas
Cl	-1.509400	0.301360	-3.053368
Cl	-2.768302	4.951620	-0.751860
F	2.901401	1.116459	-0.197095
F	2.802836	0.826318	1.952230
F	3.653402	-1.421319	-0.581996
F	3.290776	-1.901396	1.519351
O	1.319221	-0.146379	0.744219
N	-0.765073	-2.768813	1.090805
N	-1.209551	-3.675358	0.217006
N	0.306000	-4.591066	1.591908
C	-0.753273	-0.716003	-0.255200
C	-1.217242	-1.402869	1.033532
C	0.760145	-0.764933	-0.413916
C	-1.270665	0.696353	-0.372401
C	-1.637201	1.239980	-1.603990
C	-1.365887	1.538523	0.732749
C	2.610710	0.217319	0.770302
C	-2.099211	2.540092	-1.732967
C	-1.822544	2.841200	0.635295
C	0.145894	-3.329813	1.899604
C	-2.192377	3.333799	-0.603876
C	3.644279	-0.916286	0.670425
C	-0.543043	-4.752601	0.556669
H	-1.158053	-1.308749	-1.078876
H	-0.837413	-0.907430	1.925242
H	-2.306296	-1.387919	1.084983
H	1.092163	-1.802441	-0.495799
H	1.051824	-0.240471	-1.326318
H	-1.071614	1.179267	1.708879
H	-2.379482	2.925672	-2.702743
H	-1.883994	3.466726	1.514350
H	0.653484	-2.787591	2.682409
H	4.650510	-0.566742	0.918254
H	-0.676932	-5.690264	0.040528

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	1.731484
Cl2	C21	1.723640
F3	C17	1.352335
F4	C17	1.343408
F5	C22	1.350444
F6	C22	1.347621
O7	C13	1.427043
O7	C17	1.341976
N8	C12	1.439979
N8	C20	1.341170
N8	N9	1.335256
N9	C23	1.311509
N10	C23	1.348587
N10	C20	1.308079
C11	C12	1.532280
C11	C13	1.522504
C11	C14	1.508701
C11	H24	1.092537
C12	H26	1.090371
C12	H25	1.088520
C13	H27	1.092412
C13	H28	1.092069
C14	C15	1.395238
C14	C16	1.392722
C15	C18	1.385778
C16	C19	1.383835
C16	H29	1.080968
C17	C22	1.537303
C18	C21	1.383292
C18	H30	1.080597
C19	C21	1.383826
C19	H31	1.080646
C20	H32	1.079090
C22	H33	1.093664
C23	H34	1.078675

Total SCF energy

	Value	Units
Total Energy	-2061.41426325	Eh
Nuclear Repulsion	2355.03726522	Eh
Electronic Energy	-4416.45152847	Eh
One Electron Energy	-7521.72974457	Eh
Two Electron Energy	3105.27821610	Eh
Potential Energy	-4117.26623824	Eh
Kinetic Energy	2055.85197498	Eh
Virial Ratio	2.00270559
Dispersion correction	-0.018940689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81061	8.88904	0.07843
y	-12.53847	13.27877	0.74030
z	6.76489	-6.46249	0.30240
μ [Debye]			2.04238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41426325	Eh
Final Single Point Energy	-2061.43320394
Nuclear Repulsion	2355.03726522	Eh
Dispersion correction	-0.018940689	Eh

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