tetraconazole_CONF97_octanol

Title:	tetraconazole_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206037
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_CONF97_octanol
Cl	-1.055963	0.775442	-2.903743
Cl	-3.100312	3.567323	1.167306
F	4.148357	-1.198438	-0.022321
F	3.064712	-0.076096	-1.512595
F	4.140167	0.990248	1.652466
F	3.037686	2.125474	0.145771
O	2.122525	-0.414450	0.490603
N	-1.558521	-2.706903	-0.002847
N	-1.063036	-3.487052	0.962105
N	-3.170477	-2.901306	1.437707
C	0.174532	-1.103314	-0.806416
C	-0.754361	-2.286302	-1.122670
C	1.301617	-1.532416	0.126124
C	-0.618181	0.079850	-0.309029
C	-1.223981	0.976529	-1.188147
C	-0.832069	0.298889	1.049863
C	3.253239	-0.185764	-0.170484
C	-1.985874	2.049505	-0.752622
C	-1.589652	1.358057	1.519005
C	-2.813314	-2.360447	0.297497
C	-2.158047	2.230966	0.607798
C	3.903761	1.104900	0.327106
C	-2.063735	-3.577165	1.802170
H	0.627357	-0.845129	-1.765202
H	-1.431269	-2.009640	-1.929342
H	-0.175490	-3.141403	-1.471371
H	0.934996	-1.940394	1.065871
H	1.883994	-2.323378	-0.350868
H	-0.399587	-0.369937	1.782131
H	-2.434363	2.728665	-1.464190
H	-1.728570	1.496096	2.582211
H	-3.420161	-1.734742	-0.337872
H	4.837977	1.320963	-0.193977
H	-1.994352	-4.157485	2.709145

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	1.735493
Cl2	C21	1.728225
F3	C17	1.359668
F4	C17	1.359717
F5	C22	1.351152
F6	C22	1.350755
O7	C13	1.434079
O7	C17	1.329604
N8	C12	1.441382
N8	N9	1.336140
N8	C20	1.335943
N9	C23	1.309667
N10	C23	1.347032
N10	C20	1.311554
C11	C12	1.536984
C11	C13	1.524493
C11	C14	1.508531
C11	H24	1.091321
C12	H26	1.089900
C12	H25	1.088791
C13	H28	1.091927
C13	H27	1.088109
C14	C15	1.394229
C14	C16	1.392951
C15	C18	1.386160
C16	C19	1.384147
C16	H29	1.081936
C17	C22	1.528590
C18	C21	1.383226
C18	H30	1.081078
C19	C21	1.383959
C19	H31	1.081092
C20	H32	1.078640
C22	H33	1.091316
C23	H34	1.078976

Solvation input


CPCM Dielectric	-0.02646503Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44127724	Eh
Nuclear Repulsion	2379.44711930	Eh
Electronic Energy	-4440.88839655	Eh
One Electron Energy	-7570.96179037	Eh
Two Electron Energy	3130.07339383	Eh
Potential Energy	-4117.28939561	Eh
Kinetic Energy	2055.84811836	Eh
Virial Ratio	2.00272061
Dispersion correction	-0.019634443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96408	11.55147	0.58739
y	-17.97882	17.51212	-0.46670
z	2.67288	-3.96120	-1.28833
μ [Debye]			3.78943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44127724	Eh
Final Single Point Energy	-2061.46091169
CPCM Dielectric	-0.02646503	Eh
Nuclear Repulsion	2379.4471193	Eh
Dispersion correction	-0.019634443	Eh

Report data

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