tetraconazole_CONF127_water

Title:	tetraconazole_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433177
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF127_water
Cl	-1.432600	-0.390745	-2.248097
Cl	-4.949355	2.920751	0.021276
F	2.971229	-0.263402	-1.289029
F	3.983234	1.439728	-0.436305
F	4.270556	-1.929905	0.488360
F	5.323532	-0.200030	1.309572
O	2.659351	0.214570	0.876450
N	-0.854428	-2.139671	0.923319
N	-0.602186	-3.060983	-0.009996
N	-2.789131	-3.033768	0.494211
C	0.289852	-0.054038	0.333018
C	0.158954	-1.200466	1.342537
C	1.411386	0.906998	0.720697
C	-1.013661	0.697514	0.215060
C	-1.851862	0.605642	-0.893978
C	-1.458057	1.489541	1.273068
C	3.526198	0.197839	-0.138802
C	-3.059245	1.285097	-0.967367
C	-2.657214	2.177687	1.233398
C	-2.158604	-2.124857	1.198362
C	-3.447972	2.070430	0.102348
C	4.721924	-0.688137	0.202262
C	-1.786868	-3.567808	-0.227854
H	0.536743	-0.492316	-0.633952
H	1.097205	-1.743131	1.441298
H	-0.110552	-0.828410	2.331085
H	1.486682	1.712816	-0.010966
H	1.226397	1.365139	1.690802
H	-0.858162	1.572985	2.170018
H	-3.684471	1.195730	-1.844293
H	-2.964992	2.782858	2.074241
H	-2.598255	-1.460963	1.926414
H	5.441561	-0.737127	-0.615919
H	-1.935269	-4.369093	-0.934937

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	1.732687
Cl2	C21	1.727359
F3	C17	1.357850
F4	C17	1.356347
F5	C22	1.351878
F6	C22	1.351413
O7	C13	1.435664
O7	C17	1.335081
N8	N9	1.335484
N8	C20	1.332945
N8	C12	1.443881
N9	C23	1.306830
N10	C20	1.311302
N10	C23	1.345774
C11	C13	1.526998
C11	H24	1.089988
C11	C12	1.533154
C11	C14	1.509268
C12	H25	1.088372
C12	H26	1.090085
C13	H28	1.088677
C13	H27	1.091028
C14	C16	1.394337
C14	C15	1.393193
C15	C18	1.387378
C16	C19	1.383147
C16	H29	1.082292
C17	C22	1.526774
C18	C21	1.382804
C18	H30	1.080691
C19	H31	1.080729
C19	C21	1.384224
C20	H32	1.078938
C22	H33	1.090733
C23	H34	1.078910

Solvation input


CPCM Dielectric	-0.03445130Eh
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	-2061.43187197	Eh
Nuclear Repulsion	2350.46565722	Eh
Electronic Energy	-4411.89752919	Eh
One Electron Energy	-7512.94330533	Eh
Two Electron Energy	3101.04577614	Eh
Potential Energy	-4117.31480311	Eh
Kinetic Energy	2055.88293115	Eh
Virial Ratio	2.00269905
Dispersion correction	-0.019575453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.76406	9.52536	0.76130
y	-3.28359	5.01029	1.72670
z	9.89011	-8.70159	1.18851
μ [Debye]			5.66863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43187197	Eh
Final Single Point Energy	-2061.45144742
CPCM Dielectric	-0.0344513	Eh
Nuclear Repulsion	2350.46565722	Eh
Dispersion correction	-0.019575453	Eh

Report data

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