tetraconazole_CONF355_octanol

Title:	tetraconazole_CONF355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433232
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_CONF355_octanol
Cl	-1.837620	-0.049547	-2.867164
Cl	-3.246014	3.726658	0.638344
F	4.175818	-0.850354	-0.573994
F	3.549101	1.100244	-1.253889
F	3.766940	-0.076929	2.043719
F	3.170880	1.906673	1.347626
O	2.108106	-0.153357	-0.097877
N	-1.145596	-2.679607	0.847651
N	-1.850537	-3.440230	0.010285
N	-2.988951	-3.104119	1.907752
C	0.037311	-1.165489	-0.682772
C	0.148507	-2.164640	0.470083
C	1.415216	-0.771243	-1.189066
C	-0.800405	0.046414	-0.350935
C	-1.671522	0.620461	-1.275823
C	-0.703539	0.676369	0.888270
C	3.381220	0.203134	-0.249481
C	-2.427810	1.746781	-0.987828
C	-1.443842	1.800912	1.208572
C	-1.835894	-2.482739	1.972424
C	-2.306536	2.325932	0.262109
C	3.913398	0.819720	1.043124
C	-2.946547	-3.670830	0.686854
H	-0.425143	-1.703420	-1.512928
H	0.775000	-3.002133	0.161311
H	0.605088	-1.737838	1.361112
H	1.949029	-1.659784	-1.534139
H	1.322785	-0.078047	-2.028007
H	-0.031493	0.288501	1.641226
H	-3.096828	2.162056	-1.728698
H	-1.341627	2.258585	2.182552
H	-1.462072	-1.898279	2.798720
H	4.963157	1.105523	0.959189
H	-3.745167	-4.276895	0.287691

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	1.734608
Cl2	C21	1.728064
F3	C17	1.358871
F4	C17	1.357139
F5	C22	1.351525
F6	C22	1.351119
O7	C13	1.432680
O7	C17	1.330747
N8	C20	1.334310
N8	N9	1.332918
N8	C12	1.443070
N9	C23	1.308495
N10	C20	1.311425
N10	C23	1.346682
C11	H24	1.091967
C11	C13	1.519995
C11	C12	1.529621
C11	C14	1.510163
C12	H26	1.088374
C12	H25	1.090517
C13	H28	1.092193
C13	H27	1.092491
C14	C15	1.394200
C14	C16	1.393505
C15	C18	1.386906
C16	C19	1.383922
C16	H29	1.081217
C17	C22	1.527815
C18	C21	1.382919
C18	H30	1.081169
C19	H31	1.080995
C19	C21	1.384081
C20	H32	1.078935
C22	H33	1.091202
C23	H34	1.079092

Solvation input


CPCM Dielectric	-0.02725505Eh
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	-2061.44343791	Eh
Nuclear Repulsion	2349.62943445	Eh
Electronic Energy	-4411.07287236	Eh
One Electron Energy	-7511.05897121	Eh
Two Electron Energy	3099.98609885	Eh
Potential Energy	-4117.30204202	Eh
Kinetic Energy	2055.85860411	Eh
Virial Ratio	2.00271655
Dispersion correction	-0.018639874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.05931	8.98685	1.92754
y	-14.98653	15.11903	0.13249
z	3.85669	-3.87684	-0.02015
μ [Debye]			4.91124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44343791	Eh
Final Single Point Energy	-2061.46207778
CPCM Dielectric	-0.02725505	Eh
Nuclear Repulsion	2349.62943445	Eh
Dispersion correction	-0.018639874	Eh

Report data

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