tetraconazole_CONF273_octanol

Title:	tetraconazole_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433246
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_CONF273_octanol
Cl	-1.032514	0.843182	-2.913077
Cl	-3.624391	3.470877	0.950711
F	4.012134	-1.134016	0.475526
F	3.242477	-0.190000	-1.304930
F	5.130775	1.276440	-0.064541
F	3.986771	1.270828	1.796368
O	2.007622	-0.155953	0.558347
N	-1.571795	-2.659931	0.035257
N	-1.069304	-3.372573	1.046556
N	-3.249085	-2.985177	1.372074
C	0.108779	-0.970504	-0.708421
C	-0.741479	-2.203364	-1.052015
C	1.201603	-1.316113	0.293313
C	-0.776523	0.175632	-0.287158
C	-1.362819	1.030600	-1.219967
C	-1.116932	0.381626	1.047802
C	3.239502	-0.103178	0.052082
C	-2.233252	2.046375	-0.856727
C	-1.985884	1.383662	1.444725
C	-2.870175	-2.431617	0.245300
C	-2.537296	2.211720	0.482773
C	3.882600	1.224842	0.449997
C	-2.110521	-3.546897	1.820876
H	0.607182	-0.712040	-1.644934
H	-1.397362	-1.969359	-1.889195
H	-0.103417	-3.028827	-1.367527
H	0.812628	-1.640646	1.256151
H	1.797243	-2.143168	-0.097751
H	-0.701014	-0.254843	1.817681
H	-2.666425	2.692054	-1.607968
H	-2.226024	1.509470	2.491224
H	-3.488554	-1.876128	-0.442632
H	3.306971	2.081913	0.098656
H	-2.046478	-4.102642	2.743548

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	1.735180
Cl2	C21	1.728068
F3	C17	1.356058
F4	C17	1.359790
F5	C22	1.351056
F6	C22	1.351178
O7	C17	1.332898
O7	C13	1.437317
N8	N9	1.335321
N8	C20	1.334929
N8	C12	1.442234
N9	C23	1.309234
N10	C23	1.346581
N10	C20	1.311343
C11	C14	1.508261
C11	H24	1.091909
C11	C12	1.536535
C11	C13	1.522229
C12	H26	1.089982
C12	H25	1.088950
C13	H28	1.091668
C13	H27	1.087971
C14	C16	1.392993
C14	C15	1.394577
C15	C18	1.386144
C16	C19	1.384450
C16	H29	1.082032
C17	C22	1.528250
C18	C21	1.383489
C18	H30	1.081158
C19	C21	1.383867
C19	H31	1.081043
C20	H32	1.078986
C22	H33	1.090578
C23	H34	1.079017

Solvation input


CPCM Dielectric	-0.02643491Eh
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	-2061.44167388	Eh
Nuclear Repulsion	2344.93030958	Eh
Electronic Energy	-4406.37198346	Eh
One Electron Energy	-7501.28231708	Eh
Two Electron Energy	3094.91033362	Eh
Potential Energy	-4117.29459405	Eh
Kinetic Energy	2055.85292017	Eh
Virial Ratio	2.00271846
Dispersion correction	-0.019163325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.66736	14.10831	-0.55905
y	-15.96834	15.99566	0.02732
z	2.95650	-4.07299	-1.11648
μ [Debye]			3.17451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44167388	Eh
Final Single Point Energy	-2061.46083721
CPCM Dielectric	-0.02643491	Eh
Nuclear Repulsion	2344.93030958	Eh
Dispersion correction	-0.019163325	Eh

Report data

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