tetraconazole_CONF266_octanol

Title:	tetraconazole_CONF266_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206154
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_CONF266_octanol
Cl	-1.215769	0.000263	-2.437035
Cl	-4.889299	2.966526	0.050226
F	3.107587	0.182583	-1.452388
F	4.115041	1.619618	-0.195533
F	4.298994	-1.880833	-0.097484
F	5.308311	-0.447941	1.206431
O	2.704588	0.174048	0.747183
N	-0.904537	-2.060307	0.945564
N	-0.876325	-2.842547	-0.133778
N	-2.865875	-2.982864	0.882421
C	0.332901	-0.045995	0.277840
C	0.210208	-1.206158	1.274250
C	1.467063	0.897789	0.668618
C	-0.963074	0.720362	0.181648
C	-1.730736	0.782969	-0.980071
C	-1.461509	1.385557	1.301280
C	3.618066	0.355447	-0.205639
C	-2.936189	1.468483	-1.031436
C	-2.656206	2.082120	1.280636
C	-2.097416	-2.146509	1.538088
C	-3.387717	2.113455	0.105152
C	4.780067	-0.620865	-0.024389
C	-2.070485	-3.378153	-0.130319
H	0.570164	-0.472682	-0.696977
H	1.116371	-1.809895	1.275317
H	0.058508	-0.842883	2.290593
H	1.525987	1.730381	-0.034948
H	1.310848	1.324289	1.660469
H	-0.907838	1.360011	2.231949
H	-3.511324	1.494646	-1.946654
H	-3.007981	2.586678	2.169525
H	-2.352285	-1.597638	2.431324
H	5.554656	-0.481093	-0.779744
H	-2.379350	-4.084375	-0.885515

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	1.732214
Cl2	C21	1.727859
F3	C17	1.358254
F4	C17	1.358387
F5	C22	1.350664
F6	C22	1.350504
O7	C13	1.435772
O7	C17	1.332373
N8	C12	1.442311
N8	C20	1.334719
N8	N9	1.333295
N9	C23	1.308780
N10	C23	1.347049
N10	C20	1.311456
C11	C12	1.534231
C11	C13	1.526355
C11	C14	1.508677
C11	H24	1.090240
C12	H26	1.089924
C12	H25	1.088867
C13	H27	1.091644
C13	H28	1.090905
C14	C16	1.394452
C14	C15	1.393849
C15	C18	1.387690
C16	C19	1.383086
C16	H29	1.083212
C17	C22	1.528490
C18	C21	1.382642
C18	H30	1.081244
C19	C21	1.384866
C19	H31	1.080948
C20	H32	1.078929
C22	H33	1.090910
C23	H34	1.079105

Solvation input


CPCM Dielectric	-0.03012457Eh
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	-2061.44160407	Eh
Nuclear Repulsion	2337.68421782	Eh
Electronic Energy	-4399.12582189	Eh
One Electron Energy	-7487.44286375	Eh
Two Electron Energy	3088.31704186	Eh
Potential Energy	-4117.29151776	Eh
Kinetic Energy	2055.84991368	Eh
Virial Ratio	2.00271989
Dispersion correction	-0.019079188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24609	10.15007	0.90398
y	-4.44499	5.94443	1.49945
z	10.96470	-9.77985	1.18486
μ [Debye]			5.37361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44160407	Eh
Final Single Point Energy	-2061.46068326
CPCM Dielectric	-0.03012457	Eh
Nuclear Repulsion	2337.68421782	Eh
Dispersion correction	-0.019079188	Eh

Report data

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