tetraconazole_CONF27_octanol

Title:	tetraconazole_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206152
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_CONF27_octanol
Cl	-1.018969	0.799171	-2.990841
Cl	-5.054572	2.691096	-0.047082
F	3.325937	0.817242	-1.011175
F	3.955501	1.318191	0.990929
F	4.354121	-1.725516	-0.708272
F	5.013867	-1.202078	1.308476
O	2.495554	-0.345763	0.713182
N	-0.714871	-2.097277	0.517415
N	-0.280668	-2.261258	1.769309
N	-2.417631	-2.902921	1.594486
C	0.334854	-0.010375	-0.348177
C	0.121250	-1.523663	-0.507804
C	1.248589	0.357688	0.819251
C	-0.991978	0.703099	-0.270346
C	-1.687761	1.088070	-1.417043
C	-1.617149	0.952265	0.950330
C	3.561211	0.276156	0.214232
C	-2.929265	1.701309	-1.364174
C	-2.857690	1.561298	1.037742
C	-1.990603	-2.479273	0.429164
C	-3.504576	1.932981	-0.127021
C	4.730342	-0.699338	0.087057
C	-1.334141	-2.745270	2.378259
H	0.840577	0.305977	-1.261862
H	-0.360257	-1.721357	-1.464615
H	1.075351	-2.049062	-0.519715
H	1.396417	1.438954	0.853223
H	0.842825	0.050886	1.779725
H	-1.136128	0.667248	1.876295
H	-3.436534	1.990785	-2.273932
H	-3.307745	1.735925	2.005018
H	-2.554471	-2.437863	-0.489846
H	5.618875	-0.221423	-0.328180
H	-1.318064	-3.000073	3.426721

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	1.734239
Cl2	C21	1.727315
F3	C17	1.360055
F4	C17	1.358146
F5	C22	1.351714
F6	C22	1.350925
O7	C13	1.435624
O7	C17	1.330924
N8	C12	1.441945
N8	N9	1.335163
N8	C20	1.334617
N9	C23	1.309539
N10	C23	1.346516
N10	C20	1.311414
C11	C12	1.536603
C11	C13	1.527505
C11	C14	1.508505
C11	H24	1.091171
C12	H26	1.089263
C12	H25	1.089229
C13	H27	1.091853
C13	H28	1.086868
C14	C15	1.395432
C14	C16	1.393905
C15	C18	1.385709
C16	C19	1.384740
C16	H29	1.081678
C17	C22	1.527949
C18	C21	1.383908
C18	H30	1.081100
C19	C21	1.383215
C19	H31	1.081049
C20	H32	1.079000
C22	H33	1.091016
C23	H34	1.079099

Solvation input


CPCM Dielectric	-0.02591805Eh
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	-2061.44121789	Eh
Nuclear Repulsion	2339.75468488	Eh
Electronic Energy	-4401.19590277	Eh
One Electron Energy	-7491.35524463	Eh
Two Electron Energy	3090.15934186	Eh
Potential Energy	-4117.28861551	Eh
Kinetic Energy	2055.84739762	Eh
Virial Ratio	2.00272093
Dispersion correction	-0.019337342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.53227	9.96474	0.43247
y	-7.15867	8.02226	0.86360
z	7.00200	-7.86780	-0.86580
μ [Debye]			3.29693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44121789	Eh
Final Single Point Energy	-2061.46055523
CPCM Dielectric	-0.02591805	Eh
Nuclear Repulsion	2339.75468488	Eh
Dispersion correction	-0.019337342	Eh

Report data

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