tetraconazole_CONF46_octanol

Title:	tetraconazole_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433217
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_CONF46_octanol
Cl	-1.629703	0.904751	-2.972758
Cl	-2.938480	3.454843	1.538062
F	2.937972	-0.566215	1.610859
F	4.114127	-1.216466	-0.079278
F	3.088639	2.028398	0.772760
F	4.239663	1.408372	-0.978598
O	2.144831	-0.235354	-0.453008
N	-1.469199	-2.695791	-0.216604
N	-0.781627	-3.474388	0.622620
N	-2.800164	-3.007567	1.467700
C	0.044661	-0.999718	-1.235696
C	-0.884270	-2.205692	-1.440743
C	1.334549	-1.415174	-0.547083
C	-0.682273	0.126856	-0.543698
C	-1.474808	1.031058	-1.249039
C	-0.636803	0.285004	0.839225
C	3.229718	-0.265122	0.317549
C	-2.172892	2.054884	-0.627211
C	-1.324300	1.292498	1.492694
C	-2.667994	-2.420906	0.302261
C	-2.084612	2.177138	0.747793
C	3.936368	1.089393	0.299198
C	-1.619087	-3.637380	1.615619
H	0.319675	-0.679079	-2.243715
H	-1.699081	-1.930946	-2.108702
H	-0.344052	-3.024805	-1.915598
H	1.162477	-1.852146	0.437155
H	1.836696	-2.166128	-1.160907
H	-0.049365	-0.392342	1.444261
H	-2.771336	2.742547	-1.208546
H	-1.259369	1.383291	2.567815
H	-3.400461	-1.807411	-0.199235
H	4.847251	1.081553	0.900155
H	-1.369390	-4.236873	2.477323

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	1.735267
Cl2	C21	1.728047
F3	C17	1.359567
F4	C17	1.358200
F5	C22	1.350791
F6	C22	1.351480
O7	C17	1.331024
O7	C13	1.434358
N8	N9	1.335390
N8	C12	1.442517
N8	C20	1.334875
N9	C23	1.309180
N10	C23	1.346658
N10	C20	1.311445
C11	C14	1.508795
C11	C13	1.520067
C11	H24	1.092952
C11	C12	1.536011
C12	H25	1.088840
C12	H26	1.090077
C13	H27	1.090540
C13	H28	1.092183
C14	C16	1.392679
C14	C15	1.393987
C15	C18	1.386438
C16	H29	1.081642
C16	C19	1.383733
C17	C22	1.527875
C18	C21	1.383248
C18	H30	1.081187
C19	C21	1.384030
C19	H31	1.080900
C20	H32	1.079065
C22	H33	1.091292
C23	H34	1.079015

Solvation input


CPCM Dielectric	-0.02645123Eh
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	-2061.44289898	Eh
Nuclear Repulsion	2374.81860808	Eh
Electronic Energy	-4436.26150706	Eh
One Electron Energy	-7561.76658632	Eh
Two Electron Energy	3125.50507927	Eh
Potential Energy	-4117.29407659	Eh
Kinetic Energy	2055.85117760	Eh
Virial Ratio	2.00271991
Dispersion correction	-0.019515577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87448	10.29439	0.41991
y	-17.73298	17.23051	-0.50247
z	-0.16096	-0.78326	-0.94423
μ [Debye]			2.92070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44289898	Eh
Final Single Point Energy	-2061.46241456
CPCM Dielectric	-0.02645123	Eh
Nuclear Repulsion	2374.81860808	Eh
Dispersion correction	-0.019515577	Eh

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