tetraconazole_CONF277_octanol

Title:	tetraconazole_CONF277_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206149
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_CONF277_octanol
Cl	-1.308833	0.175352	-2.952591
Cl	-2.339299	3.692688	0.936294
F	3.861183	0.182129	-1.269489
F	2.099409	1.300562	-0.723758
F	2.618454	0.813032	1.953542
F	4.212205	1.828827	0.858794
O	2.230443	-0.859689	-0.161407
N	-1.409678	-2.913173	0.692809
N	-2.409565	-3.090708	-0.169064
N	-3.168270	-3.167435	1.935228
C	0.016521	-1.582113	-0.806431
C	-0.056869	-2.696474	0.236551
C	1.455966	-1.369176	-1.257197
C	-0.607117	-0.282772	-0.364610
C	-1.213993	0.585833	-1.269469
C	-0.543516	0.141559	0.959508
C	2.897039	0.285035	-0.316377
C	-1.750520	1.805390	-0.888086
C	-1.069983	1.351839	1.376396
C	-1.872946	-2.960030	1.942550
C	-1.673072	2.175448	0.442723
C	3.569214	0.649633	1.007148
C	-3.444047	-3.237782	0.619356
H	-0.511056	-1.948788	-1.689484
H	0.320389	-3.618187	-0.209156
H	0.554514	-2.496287	1.115363
H	1.903677	-2.316217	-1.563369
H	1.481294	-0.702834	-2.120380
H	-0.069217	-0.480666	1.705344
H	-2.217776	2.451989	-1.617828
H	-1.003946	1.643531	2.415274
H	-1.240774	-2.844965	2.809222
H	4.277750	-0.113834	1.330285
H	-4.437126	-3.400905	0.230184

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	1.735047
Cl2	C21	1.729014
F3	C17	1.359627
F4	C17	1.354056
F5	C22	1.351409
F6	C22	1.351275
O7	C13	1.435321
O7	C17	1.333701
N8	C12	1.444030
N8	C20	1.333666
N8	N9	1.331960
N9	C23	1.308965
N10	C23	1.346299
N10	C20	1.311844
C11	C12	1.528070
C11	C13	1.523330
C11	C14	1.507454
C11	H24	1.092049
C12	H25	1.091116
C12	H26	1.089116
C13	H27	1.091363
C13	H28	1.090751
C14	C15	1.393393
C14	C16	1.391902
C15	C18	1.385869
C16	C19	1.384103
C16	H29	1.080923
C17	C22	1.528551
C18	C21	1.383472
C18	H30	1.081176
C19	C21	1.383399
C19	H31	1.081070
C20	H32	1.078889
C22	H33	1.090561
C23	H34	1.079013

Solvation input


CPCM Dielectric	-0.02993195Eh
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	-2061.44183022	Eh
Nuclear Repulsion	2410.82131910	Eh
Electronic Energy	-4472.26314932	Eh
One Electron Energy	-7633.83105098	Eh
Two Electron Energy	3161.56790166	Eh
Potential Energy	-4117.30569921	Eh
Kinetic Energy	2055.86386899	Eh
Virial Ratio	2.00271320
Dispersion correction	-0.020091945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83347	9.69885	1.86539
y	-22.02407	20.47574	-1.54832
z	4.23053	-4.05880	0.17173
μ [Debye]			6.17739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44183022	Eh
Final Single Point Energy	-2061.46192217
CPCM Dielectric	-0.02993195	Eh
Nuclear Repulsion	2410.8213191	Eh
Dispersion correction	-0.020091945	Eh

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