tetraconazole_CONF548_octanol

Title:	tetraconazole_CONF548_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206077
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_CONF548_octanol
Cl	-1.675613	0.587537	-2.881565
Cl	-4.207838	4.634045	-0.487681
F	3.612469	0.710984	0.613603
F	2.773174	-0.519863	2.177290
F	4.244714	-1.531064	-0.842250
F	3.413673	-2.788481	0.739164
O	1.870056	-0.604975	0.140531
N	-0.372097	-2.352764	0.916585
N	-0.575519	-3.114554	-0.157385
N	0.638366	-4.217529	1.365118
C	-0.462343	-0.078736	-0.084752
C	-0.955179	-1.035158	1.009181
C	0.931055	0.479050	0.172020
C	-1.409903	1.089233	-0.217023
C	-1.998201	1.464833	-1.423063
C	-1.718409	1.861955	0.901630
C	2.999086	-0.479599	0.835926
C	-2.860175	2.547861	-1.517870
C	-2.571176	2.949498	0.839655
C	0.355700	-3.018196	1.814068
C	-3.137933	3.281900	-0.379034
C	3.983823	-1.592967	0.482561
C	0.049186	-4.221783	0.155004
H	-0.444834	-0.633137	-1.024404
H	-0.737064	-0.653158	2.006716
H	-2.037730	-1.143716	0.935108
H	1.192266	1.196419	-0.608634
H	0.956849	0.999510	1.133148
H	-1.283694	1.613302	1.861931
H	-3.303508	2.812082	-2.467901
H	-2.785955	3.524209	1.729521
H	0.639529	-2.601936	2.767695
H	4.915994	-1.504039	1.043137
H	0.079522	-5.066132	-0.516255

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	1.732322
Cl2	C21	1.727656
F3	C17	1.357628
F4	C17	1.360851
F5	C22	1.351673
F6	C22	1.349137
O7	C13	1.434512
O7	C17	1.331917
N8	C12	1.443830
N8	C20	1.333403
N8	N9	1.332335
N9	C23	1.309122
N10	C23	1.345930
N10	C20	1.311433
C11	C12	1.534379
C11	C13	1.522700
C11	C14	1.509807
C11	H24	1.091152
C12	H26	1.090499
C12	H25	1.090218
C13	H28	1.093303
C13	H27	1.091911
C14	C16	1.394152
C14	C15	1.393450
C15	C18	1.387421
C16	C19	1.383402
C16	H29	1.083044
C17	C22	1.527796
C18	C21	1.383080
C18	H30	1.081164
C19	C21	1.384524
C19	H31	1.080872
C20	H32	1.078534
C22	H33	1.091374
C23	H34	1.079090

Solvation input


CPCM Dielectric	-0.03006934Eh
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	-2061.43948935	Eh
Nuclear Repulsion	2330.72901924	Eh
Electronic Energy	-4392.16850859	Eh
One Electron Energy	-7473.56604399	Eh
Two Electron Energy	3081.39753541	Eh
Potential Energy	-4117.29109910	Eh
Kinetic Energy	2055.85160975	Eh
Virial Ratio	2.00271804
Dispersion correction	-0.018686172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71779	7.46648	-0.25131
y	-4.60040	6.50583	1.90542
z	8.46437	-6.98014	1.48423
μ [Debye]			6.17229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43948935	Eh
Final Single Point Energy	-2061.45817552
CPCM Dielectric	-0.03006934	Eh
Nuclear Repulsion	2330.72901924	Eh
Dispersion correction	-0.018686172	Eh

Report data

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