tetraconazole_CONF211_octanol

Title:	tetraconazole_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433262
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_CONF211_octanol
Cl	-1.544049	0.283390	-2.688503
Cl	-4.774633	3.043714	0.540023
F	4.150957	1.307957	0.875590
F	3.390040	-0.504271	1.769809
F	5.321704	-0.127668	-1.132576
F	4.496786	-1.976171	-0.309497
O	2.715186	0.051234	-0.284030
N	-0.902384	-2.063148	0.622241
N	-1.231144	-2.678486	-0.513080
N	-2.868058	-2.896216	0.998835
C	0.318503	-0.100447	-0.208925
C	0.321631	-1.309049	0.735916
C	1.526762	0.796095	0.031733
C	-0.949308	0.703624	-0.061073
C	-1.849525	0.911385	-1.103892
C	-1.279270	1.257203	1.175199
C	3.730789	0.053328	0.576017
C	-3.024701	1.629201	-0.931028
C	-2.442133	1.977562	1.379955
C	-1.886781	-2.194226	1.512876
C	-3.309888	2.154980	0.315489
C	4.912234	-0.729706	0.005272
C	-2.414869	-3.165654	-0.240512
H	0.386233	-0.480307	-1.229092
H	1.156972	-1.969232	0.506747
H	0.417616	-1.004055	1.778105
H	1.492540	1.661075	-0.631489
H	1.543974	1.165555	1.059517
H	-0.612866	1.120840	2.018399
H	-3.705109	1.770690	-1.759109
H	-2.664506	2.388258	2.354876
H	-1.841923	-1.772919	2.505086
H	5.744324	-0.786849	0.708732
H	-2.973955	-3.739580	-0.963304

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	1.731671
Cl2	C21	1.727930
F3	C17	1.356606
F4	C17	1.360943
F5	C22	1.350857
F6	C22	1.351056
O7	C13	1.437663
O7	C17	1.330840
N8	C20	1.333960
N8	N9	1.332546
N8	C12	1.442151
N9	C23	1.308752
N10	C20	1.311462
N10	C23	1.346833
C11	C13	1.523678
C11	H24	1.090698
C11	C12	1.534097
C11	C14	1.508554
C12	H26	1.090134
C12	H25	1.089107
C13	H28	1.092308
C13	H27	1.090516
C14	C15	1.393207
C14	C16	1.394164
C15	C18	1.387869
C16	H29	1.083363
C16	C19	1.383146
C17	C22	1.527974
C18	C21	1.382599
C18	H30	1.081061
C19	H31	1.081014
C19	C21	1.384761
C20	H32	1.078885
C22	H33	1.091098
C23	H34	1.079072

Solvation input


CPCM Dielectric	-0.03005677Eh
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	-2061.44165876	Eh
Nuclear Repulsion	2325.75934244	Eh
Electronic Energy	-4387.20100120	Eh
One Electron Energy	-7463.31115468	Eh
Two Electron Energy	3076.11015347	Eh
Potential Energy	-4117.29846546	Eh
Kinetic Energy	2055.85680669	Eh
Virial Ratio	2.00271656
Dispersion correction	-0.019117604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.60181	9.89098	1.28916
y	-4.94567	6.11836	1.17269
z	7.70171	-6.05498	1.64673
μ [Debye]			6.09442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44165876	Eh
Final Single Point Energy	-2061.46077637
CPCM Dielectric	-0.03005677	Eh
Nuclear Repulsion	2325.75934244	Eh
Dispersion correction	-0.019117604	Eh

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