tetraconazole_CONF391_octanol

Title:	tetraconazole_CONF391_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206114
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_CONF391_octanol
Cl	-1.813849	0.252435	-2.890401
Cl	-3.185014	3.635997	1.010100
F	3.921003	-1.334215	-0.188199
F	3.955847	0.482554	-1.355262
F	3.400748	0.138861	2.093026
F	3.503466	1.970932	0.906656
O	2.088932	-0.060926	-0.259563
N	-1.111702	-2.665667	0.685418
N	-2.070414	-3.026631	-0.166798
N	-2.790004	-3.215343	1.943546
C	0.033204	-1.123666	-0.842170
C	0.177472	-2.223013	0.209594
C	1.397751	-0.686882	-1.349585
C	-0.786959	0.054923	-0.377211
C	-1.645308	0.740903	-1.234715
C	-0.689369	0.537644	0.926044
C	3.418799	-0.071690	-0.239084
C	-2.387257	1.838353	-0.824825
C	-1.415959	1.629389	1.368311
C	-1.552234	-2.781091	1.939246
C	-2.264657	2.270972	0.483150
C	3.932379	0.692424	0.980476
C	-3.057545	-3.346893	0.630279
H	-0.458514	-1.580306	-1.702896
H	0.703585	-3.070728	-0.232925
H	0.754699	-1.906544	1.076795
H	1.944811	-1.553351	-1.727843
H	1.287061	0.028022	-2.166660
H	-0.024521	0.059060	1.631970
H	-3.046514	2.343984	-1.516641
H	-1.314647	1.971602	2.388732
H	-0.946664	-2.544680	2.800331
H	5.021304	0.674363	1.047367
H	-4.007978	-3.688345	0.250258

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	1.734446
Cl2	C21	1.728591
F3	C17	1.359694
F4	C17	1.357004
F5	C22	1.351603
F6	C22	1.350555
O7	C13	1.434469
O7	C17	1.330068
N8	C12	1.443718
N8	C20	1.333970
N8	N9	1.332552
N9	C23	1.308559
N10	C23	1.346683
N10	C20	1.311742
C11	C12	1.528262
C11	C13	1.519947
C11	C14	1.509280
C11	H24	1.091401
C12	H25	1.091439
C12	H26	1.088752
C13	H27	1.092301
C13	H28	1.091307
C14	C15	1.393788
C14	C16	1.393204
C15	C18	1.386685
C16	C19	1.383994
C16	H29	1.081387
C17	C22	1.528058
C18	C21	1.383108
C18	H30	1.081153
C19	C21	1.383990
C19	H31	1.081033
C20	H32	1.078922
C22	H33	1.091127
C23	H34	1.079040

Solvation input


CPCM Dielectric	-0.02813164Eh
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	-2061.44307286	Eh
Nuclear Repulsion	2358.21171971	Eh
Electronic Energy	-4419.65479257	Eh
One Electron Energy	-7528.42476850	Eh
Two Electron Energy	3108.76997593	Eh
Potential Energy	-4117.30353728	Eh
Kinetic Energy	2055.86046442	Eh
Virial Ratio	2.00271546
Dispersion correction	-0.018878565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01787	9.06813	2.05027
y	-15.09706	14.77526	-0.32179
z	2.77739	-2.89564	-0.11825
μ [Debye]			5.28371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44307286	Eh
Final Single Point Energy	-2061.46195142
CPCM Dielectric	-0.02813164	Eh
Nuclear Repulsion	2358.21171971	Eh
Dispersion correction	-0.018878565	Eh

Report data

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