tetraconazole_CONF309_octanol

Title:	tetraconazole_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206137
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_CONF309_octanol
Cl	-2.670267	0.389048	-2.706381
Cl	-2.587354	5.038401	-0.087341
F	2.870557	-2.084783	0.430520
F	3.516649	-0.548220	-0.940870
F	2.790797	-0.202904	2.475099
F	3.559361	1.290714	1.078099
O	1.552225	-0.314519	0.092862
N	-0.627555	-2.814569	0.721944
N	-1.071369	-3.634278	-0.232444
N	0.313347	-4.720410	1.150416
C	-0.732051	-0.692274	-0.530666
C	-1.042773	-1.432632	0.774404
C	0.721587	-0.817033	-0.960947
C	-1.195613	0.742600	-0.438153
C	-2.070411	1.310152	-1.364557
C	-0.761780	1.570042	0.598424
C	2.806461	-0.746742	0.197183
C	-2.504430	2.624447	-1.269335
C	-1.173376	2.885580	0.718716
C	0.196702	-3.473148	1.538548
C	-2.048948	3.401918	-0.220775
C	3.515361	-0.032407	1.346608
C	-0.482149	-4.764711	0.064996
H	-1.294418	-1.192971	-1.320384
H	-0.545666	-0.984603	1.632678
H	-2.115563	-1.392324	0.965242
H	0.950408	-1.861087	-1.183530
H	0.892024	-0.238066	-1.870579
H	-0.078778	1.189062	1.344951
H	-3.186739	3.029840	-2.003350
H	-0.812730	3.493537	1.536666
H	0.675779	-3.012069	2.387959
H	4.527842	-0.408532	1.501020
H	-0.629306	-5.655359	-0.526190

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	1.734575
Cl2	C21	1.727936
F3	C17	1.359746
F4	C17	1.356076
F5	C22	1.351871
F6	C22	1.350808
O7	C13	1.432827
O7	C17	1.330717
N8	C12	1.443921
N8	C20	1.334154
N8	N9	1.334073
N9	C23	1.309019
N10	C23	1.346445
N10	C20	1.311455
C11	C12	1.532281
C11	C13	1.521108
C11	C14	1.510732
C11	H24	1.091150
C12	H26	1.090377
C12	H25	1.088338
C13	H27	1.091765
C13	H28	1.091642
C14	C16	1.395480
C14	C15	1.394852
C15	C18	1.387376
C16	C19	1.383662
C16	H29	1.081175
C17	C22	1.527741
C18	C21	1.382535
C18	H30	1.081049
C19	C21	1.384151
C19	H31	1.081073
C20	H32	1.078706
C22	H33	1.091069
C23	H34	1.079078

Solvation input


CPCM Dielectric	-0.02492465Eh
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	-2061.44218098	Eh
Nuclear Repulsion	2347.22808036	Eh
Electronic Energy	-4408.67026135	Eh
One Electron Energy	-7506.08860947	Eh
Two Electron Energy	3097.41834812	Eh
Potential Energy	-4117.29619810	Eh
Kinetic Energy	2055.85401712	Eh
Virial Ratio	2.00271817
Dispersion correction	-0.018886827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26868	6.55238	0.28370
y	-12.53206	13.26771	0.73566
z	3.34705	-2.81421	0.53284
μ [Debye]			2.41885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44218098	Eh
Final Single Point Energy	-2061.46106781
CPCM Dielectric	-0.02492465	Eh
Nuclear Repulsion	2347.22808036	Eh
Dispersion correction	-0.018886827	Eh

Report data

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