tetraconazole_CONF632_octanol

Title:	tetraconazole_CONF632_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433198
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_CONF632_octanol
Cl	-0.468940	0.508508	-2.629174
Cl	-1.526662	4.837433	0.309473
F	1.801726	0.830507	1.346698
F	3.134638	-0.864998	1.333225
F	4.192081	1.338058	0.178309
F	2.527109	1.455738	-1.230469
O	1.457753	-0.806829	-0.137249
N	-1.901502	-3.330114	0.548944
N	-1.808399	-3.933844	-0.636146
N	-1.712470	-5.438341	1.018266
C	-0.902776	-1.152588	-0.033577
C	-2.050455	-1.895807	0.652500
C	0.442923	-1.510440	0.590122
C	-1.108900	0.340941	0.014385
C	-0.898841	1.168102	-1.086813
C	-1.447918	0.965452	1.212530
C	2.363272	-0.088883	0.525194
C	-1.025610	2.547432	-1.009426
C	-1.586581	2.337088	1.322956
C	-1.842500	-4.236402	1.526509
C	-1.369741	3.119015	0.201530
C	3.270559	0.606997	-0.488888
C	-1.696592	-5.195568	-0.305784
H	-0.888718	-1.482961	-1.073444
H	-2.113431	-1.665269	1.715170
H	-2.997398	-1.605650	0.196822
H	0.453743	-1.264346	1.654713
H	0.652965	-2.576185	0.490588
H	-1.600741	0.370933	2.104271
H	-0.854288	3.162377	-1.882030
H	-1.852640	2.783367	2.270937
H	-1.898671	-3.976917	2.572362
H	3.774756	-0.105778	-1.142621
H	-1.598519	-5.971047	-1.049746

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	1.731692
Cl2	C21	1.728941
F3	C17	1.354799
F4	C17	1.360248
F5	C22	1.352333
F6	C22	1.350193
O7	C17	1.332007
O7	C13	1.433184
N8	C12	1.445734
N8	N9	1.333265
N8	C20	1.334343
N9	C23	1.309041
N10	C20	1.311440
N10	C23	1.346217
C11	H24	1.091177
C11	C13	1.525767
C11	C14	1.508448
C11	C12	1.529785
C12	H25	1.089211
C12	H26	1.090199
C13	H28	1.090797
C13	H27	1.092718
C14	C16	1.393018
C14	C15	1.393182
C15	C18	1.387303
C16	H29	1.082594
C16	C19	1.383043
C17	C22	1.528326
C18	H30	1.081178
C18	C21	1.382587
C19	H31	1.081027
C19	C21	1.384206
C20	H32	1.079026
C22	H33	1.090701
C23	H34	1.079104

Solvation input


CPCM Dielectric	-0.03058306Eh
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	-2061.44047004	Eh
Nuclear Repulsion	2383.37963257	Eh
Electronic Energy	-4444.82010261	Eh
One Electron Energy	-7578.82865668	Eh
Two Electron Energy	3134.00855407	Eh
Potential Energy	-4117.30197291	Eh
Kinetic Energy	2055.86150288	Eh
Virial Ratio	2.00271369
Dispersion correction	-0.019108830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.44431	15.66356	-0.78076
y	-21.41190	21.17448	-0.23742
z	7.07226	-6.00853	1.06372
μ [Debye]			3.40777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44047004	Eh
Final Single Point Energy	-2061.45957887
CPCM Dielectric	-0.03058306	Eh
Nuclear Repulsion	2383.37963257	Eh
Dispersion correction	-0.019108830	Eh

Report data

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