tetraconazole_CONF228_octanol

Title:	tetraconazole_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206170
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_CONF228_octanol
Cl	-1.713599	0.585599	-3.037960
Cl	-3.344127	3.320157	1.255379
F	3.664753	-1.026613	0.981859
F	4.119416	-0.597940	-1.083490
F	5.176005	1.216098	0.604063
F	3.216275	1.614601	1.482900
O	2.081476	-0.122580	-0.311468
N	-1.555814	-2.622113	-0.070101
N	-0.972028	-3.097145	1.031641
N	-3.149573	-2.733116	1.397326
C	0.059147	-1.052920	-1.135775
C	-0.803419	-2.321270	-1.262574
C	1.347803	-1.352692	-0.388139
C	-0.751506	0.075034	-0.545068
C	-1.603983	0.852540	-1.326824
C	-0.742034	0.341040	0.822280
C	3.383787	-0.166225	-0.024146
C	-2.403102	1.851548	-0.792058
C	-1.529220	1.327698	1.389042
C	-2.851194	-2.401374	0.164563
C	-2.354807	2.079535	0.571364
C	3.849811	1.241345	0.348462
C	-1.965263	-3.150509	1.883605
H	0.345629	-0.791155	-2.157263
H	-1.520441	-2.197824	-2.072161
H	-0.184499	-3.182751	-1.514992
H	1.169278	-1.742285	0.614527
H	1.903467	-2.108697	-0.947876
H	-0.109507	-0.235499	1.483111
H	-3.050620	2.436350	-1.430492
H	-1.494303	1.502935	2.455225
H	-3.525981	-2.012501	-0.582366
H	3.642342	1.965309	-0.440457
H	-1.831677	-3.506698	2.893362

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	1.735298
Cl2	C21	1.727939
F3	C17	1.353239
F4	C17	1.360051
F5	C22	1.350837
F6	C22	1.351901
O7	C13	1.434340
O7	C17	1.334344
N8	C12	1.441734
N8	C20	1.334842
N8	N9	1.334278
N9	C23	1.309659
N10	C23	1.346579
N10	C20	1.311025
C11	C12	1.539094
C11	C13	1.519690
C11	C14	1.509428
C11	H24	1.092717
C12	H26	1.090379
C12	H25	1.088481
C13	H28	1.092525
C13	H27	1.090410
C14	C15	1.393691
C14	C16	1.393015
C15	C18	1.386572
C16	C19	1.383609
C16	H29	1.081289
C17	C22	1.528813
C18	C21	1.383196
C18	H30	1.081143
C19	C21	1.383998
C19	H31	1.081052
C20	H32	1.079103
C22	H33	1.090670
C23	H34	1.079039

Solvation input


CPCM Dielectric	-0.02701513Eh
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	-2061.44199969	Eh
Nuclear Repulsion	2356.44436111	Eh
Electronic Energy	-4417.88636080	Eh
One Electron Energy	-7524.66415537	Eh
Two Electron Energy	3106.77779457	Eh
Potential Energy	-4117.29487730	Eh
Kinetic Energy	2055.85287762	Eh
Virial Ratio	2.00271864
Dispersion correction	-0.019412602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.57540	12.38035	-0.19505
y	-15.65934	15.36910	-0.29024
z	-1.00427	-0.77359	-1.77786
μ [Debye]			4.60555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44199969	Eh
Final Single Point Energy	-2061.46141229
CPCM Dielectric	-0.02701513	Eh
Nuclear Repulsion	2356.44436111	Eh
Dispersion correction	-0.019412602	Eh

Report data

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