tetraconazole_CONF225_water

Title:	tetraconazole_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205980
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_CONF225_water
Cl	-1.327413	-0.088076	-2.341117
Cl	-4.962421	2.766126	0.330678
F	3.026982	0.055315	-1.355717
F	4.058339	1.528370	-0.163565
F	4.264169	-1.966740	0.028578
F	5.315166	-0.487357	1.245659
O	2.688309	0.094623	0.856667
N	-0.893125	-2.213090	0.761441
N	-2.076815	-2.141584	1.375739
N	-2.214642	-3.450640	-0.441935
C	0.326663	-0.129862	0.300499
C	0.229510	-1.395549	1.162035
C	1.435575	0.794633	0.795061
C	-0.988815	0.606257	0.274020
C	-1.801862	0.669488	-0.854754
C	-1.466289	1.223405	1.428499
C	3.571983	0.261979	-0.129401
C	-3.022951	1.328002	-0.851234
C	-2.676765	1.890603	1.465959
C	-0.996773	-2.981506	-0.322673
C	-3.446021	1.937301	0.315538
C	4.743385	-0.702821	0.040588
C	-2.828270	-2.900353	0.621817
H	0.576361	-0.437351	-0.715453
H	1.136873	-1.990363	1.069413
H	0.101541	-1.153965	2.216163
H	1.497395	1.681904	0.163245
H	1.248726	1.132148	1.813639
H	-0.883667	1.179443	2.339816
H	-3.629893	1.361843	-1.745006
H	-3.011719	2.360671	2.379569
H	-0.166238	-3.184704	-0.980319
H	5.488661	-0.585020	-0.746533
H	-3.867288	-3.071672	0.855600

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	1.734439
Cl2	C21	1.728192
F3	C17	1.357788
F4	C17	1.357002
F5	C22	1.351770
F6	C22	1.351131
O7	C13	1.436368
O7	C17	1.334623
N8	C12	1.445392
N8	N9	1.335514
N8	C20	1.332858
N9	C23	1.307216
N10	C23	1.345706
N10	C20	1.310540
C11	C12	1.534160
C11	C13	1.526096
C11	C14	1.507665
C11	H24	1.090439
C12	H26	1.089002
C12	H25	1.088894
C13	H27	1.090992
C13	H28	1.089188
C14	C16	1.393440
C14	C15	1.392542
C15	C18	1.387340
C16	C19	1.382682
C16	H29	1.082534
C17	C22	1.527062
C18	C21	1.382603
C18	H30	1.080903
C19	C21	1.384704
C19	H31	1.080667
C20	H32	1.078692
C22	H33	1.090354
C23	H34	1.078686

Solvation input


CPCM Dielectric	-0.03200535Eh
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	-2061.43031133	Eh
Nuclear Repulsion	2349.91157329	Eh
Electronic Energy	-4411.34188462	Eh
One Electron Energy	-7511.72101869	Eh
Two Electron Energy	3100.37913408	Eh
Potential Energy	-4117.31718030	Eh
Kinetic Energy	2055.88686898	Eh
Virial Ratio	2.00269638
Dispersion correction	-0.019572369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.18303	9.77446	1.59144
y	-5.10421	6.16708	1.06287
z	8.98191	-8.49406	0.48785
μ [Debye]			5.01988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43031133	Eh
Final Single Point Energy	-2061.44988369
CPCM Dielectric	-0.03200535	Eh
Nuclear Repulsion	2349.91157329	Eh
Dispersion correction	-0.019572369	Eh

Report data

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