tetraconazole_CONF160_octanol

Title:	tetraconazole_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206196
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_CONF160_octanol
Cl	-2.210813	0.505497	-2.630248
Cl	-2.306585	5.013686	0.235895
F	3.086660	-1.896869	-0.085913
F	3.163443	-0.225052	-1.450569
F	3.203749	-0.179917	2.056890
F	3.293721	1.518093	0.684845
O	1.460982	-0.367896	-0.014157
N	-0.837838	-2.988493	0.951994
N	-1.870311	-3.680100	0.470135
N	-0.134542	-5.037675	0.856675
C	-0.854986	-0.826872	-0.220152
C	-0.920332	-1.557756	1.125215
C	0.504513	-0.975958	-0.889631
C	-1.227562	0.630262	-0.096418
C	-1.841483	1.317956	-1.143183
C	-0.942595	1.364605	1.052813
C	2.760015	-0.582214	-0.206254
C	-2.177648	2.659561	-1.057422
C	-1.268409	2.705199	1.172193
C	0.192019	-3.808117	1.173480
C	-1.886290	3.341963	0.110336
C	3.578303	0.204613	0.816437
C	-1.404543	-4.902215	0.433195
H	-1.573917	-1.317944	-0.880758
H	-0.110920	-1.268037	1.793933
H	-1.858096	-1.333404	1.631400
H	0.735215	-2.030008	-1.062623
H	0.508096	-0.472954	-1.858379
H	-0.460917	0.887794	1.894639
H	-2.657637	3.158928	-1.887876
H	-1.039033	3.239242	2.083571
H	1.139667	-3.471434	1.563633
H	4.650870	0.048194	0.693090
H	-2.007638	-5.729668	0.093704

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	1.734317
Cl2	C21	1.728314
F3	C17	1.359962
F4	C17	1.355964
F5	C22	1.351620
F6	C22	1.350383
O7	C13	1.432141
O7	C17	1.330534
N8	C12	1.443544
N8	C20	1.334708
N8	N9	1.332857
N9	C23	1.308384
N10	C23	1.345581
N10	C20	1.311038
C11	C12	1.532473
C11	C13	1.522717
C11	C14	1.509093
C11	H24	1.092892
C12	H25	1.089160
C12	H26	1.089017
C13	H27	1.092781
C13	H28	1.091558
C14	C15	1.394826
C14	C16	1.393269
C15	C18	1.385737
C16	C19	1.384774
C16	H29	1.080756
C17	C22	1.527936
C18	C21	1.383554
C18	H30	1.081393
C19	C21	1.383758
C19	H31	1.080937
C20	H32	1.078708
C22	H33	1.090909
C23	H34	1.078729

Solvation input


CPCM Dielectric	-0.02516408Eh
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	-2061.44279371	Eh
Nuclear Repulsion	2344.36220289	Eh
Electronic Energy	-4405.80499661	Eh
One Electron Energy	-7500.16894262	Eh
Two Electron Energy	3094.36394601	Eh
Potential Energy	-4117.30353372	Eh
Kinetic Energy	2055.86074001	Eh
Virial Ratio	2.00271519
Dispersion correction	-0.018402677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21839	8.82040	0.60201
y	-14.50097	15.17644	0.67548
z	5.91100	-5.43550	0.47550
μ [Debye]			2.59809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44279371	Eh
Final Single Point Energy	-2061.46119639
CPCM Dielectric	-0.02516408	Eh
Nuclear Repulsion	2344.36220289	Eh
Dispersion correction	-0.018402677	Eh

Report data

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