tetraconazole_CONF210_water

Title:	tetraconazole_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205985
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_CONF210_water
Cl	-1.625315	0.743005	-3.065497
Cl	-3.143820	3.278568	1.387063
F	2.789954	-0.169734	1.568187
F	4.062187	-1.277588	0.224470
F	5.035515	1.159279	0.938131
F	3.264451	2.137161	0.115843
O	2.241564	-0.272832	-0.595322
N	-1.517777	-2.608614	-0.208853
N	-0.905994	-3.176068	0.834697
N	-3.004694	-2.595924	1.377594
C	0.104584	-1.054283	-1.273299
C	-0.817096	-2.276113	-1.424806
C	1.399746	-1.435904	-0.577917
C	-0.645627	0.078313	-0.616701
C	-1.487828	0.916956	-1.344727
C	-0.611813	0.273843	0.762056
C	3.240164	-0.199244	0.287096
C	-2.256655	1.904656	-0.748228
C	-1.368624	1.246766	1.390583
C	-2.755190	-2.254181	0.136936
C	-2.187157	2.057885	0.624552
C	4.065106	1.054694	0.002891
C	-1.837124	-3.147399	1.754162
H	0.372616	-0.768756	-2.293425
H	-1.571159	-2.073771	-2.183066
H	-0.252713	-3.145302	-1.760781
H	1.238098	-1.796732	0.438062
H	1.878658	-2.237961	-1.142505
H	0.009103	-0.353360	1.386023
H	-2.898398	2.536315	-1.346248
H	-1.317034	1.363741	2.463720
H	-3.439840	-1.774535	-0.544770
H	4.514801	1.031779	-0.989693
H	-1.667383	-3.551435	2.739751

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	1.734996
Cl2	C21	1.728205
F3	C17	1.358217
F4	C17	1.357376
F5	C22	1.351779
F6	C22	1.351126
O7	C13	1.435861
O7	C17	1.334646
N8	C12	1.442239
N8	N9	1.336143
N8	C20	1.332810
N9	C23	1.308908
N10	C23	1.345046
N10	C20	1.310829
C11	C12	1.537959
C11	C13	1.518761
C11	C14	1.508877
C11	H24	1.092714
C12	H26	1.089448
C12	H25	1.088353
C13	H28	1.091518
C13	H27	1.090202
C14	C15	1.393789
C14	C16	1.392963
C15	C18	1.386527
C16	C19	1.383614
C16	H29	1.080859
C17	C22	1.527633
C18	C21	1.383052
C18	H30	1.080951
C19	C21	1.383732
C19	H31	1.080726
C20	H32	1.078670
C22	H33	1.089942
C23	H34	1.078630

Solvation input


CPCM Dielectric	-0.03094543Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43260977	Eh
Nuclear Repulsion	2379.16326365	Eh
Electronic Energy	-4440.59587341	Eh
One Electron Energy	-7570.34787960	Eh
Two Electron Energy	3129.75200619	Eh
Potential Energy	-4117.31022077	Eh
Kinetic Energy	2055.87761101	Eh
Virial Ratio	2.00270201
Dispersion correction	-0.019968884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.71774	10.98168	0.26394
y	-17.38311	16.56641	-0.81670
z	-3.38906	1.15552	-2.23355
μ [Debye]			6.08196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43260977	Eh
Final Single Point Energy	-2061.45257865
CPCM Dielectric	-0.03094543	Eh
Nuclear Repulsion	2379.16326365	Eh
Dispersion correction	-0.019968884	Eh

Report data

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