tetraconazole_CONF313_water

Title:	tetraconazole_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433130
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_CONF313_water
Cl	-1.951542	-0.773379	-2.369513
Cl	-4.804150	3.113152	-0.081991
F	4.206749	1.425461	-0.238711
F	3.624957	0.343715	1.535729
F	4.416367	-2.017513	0.398415
F	5.976586	-0.490694	0.489233
O	2.618369	-0.135646	-0.399157
N	-0.875026	-2.005676	0.969997
N	-0.914824	-3.074977	0.171070
N	-2.905087	-2.759120	1.158659
C	0.244641	-0.183805	-0.229775
C	0.263937	-1.120205	0.985008
C	1.471298	0.717201	-0.251670
C	-1.016715	0.643166	-0.237336
C	-2.055485	0.446921	-1.144792
C	-1.209437	1.623443	0.735175
C	3.762582	0.218389	0.191461
C	-3.219915	1.200648	-1.110298
C	-2.359968	2.388564	0.800707
C	-2.068482	-1.822740	1.534759
C	-3.357964	2.169637	-0.133666
C	4.821871	-0.836671	-0.121022
C	-2.144150	-3.491314	0.324447
H	0.279466	-0.801430	-1.128876
H	1.164878	-1.730488	0.993232
H	0.238534	-0.555651	1.917308
H	1.424084	1.396077	-1.103657
H	1.541625	1.316404	0.657924
H	-0.444014	1.798282	1.480782
H	-4.005650	1.026653	-1.831927
H	-2.471474	3.138972	1.570361
H	-2.275409	-1.017331	2.222111
H	4.990331	-0.944402	-1.192565
H	-2.508610	-4.369842	-0.184379

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	1.732016
Cl2	C21	1.727526
F3	C17	1.356228
F4	C17	1.357094
F5	C22	1.352271
F6	C22	1.351103
O7	C13	1.436966
O7	C17	1.335438
N8	C20	1.332951
N8	N9	1.335392
N8	C12	1.442748
N9	C23	1.306944
N10	C20	1.310789
N10	C23	1.345750
C11	C13	1.522162
C11	H24	1.091355
C11	C12	1.533921
C11	C14	1.508296
C12	H25	1.088213
C12	H26	1.090206
C13	H27	1.090405
C13	H28	1.091490
C14	C15	1.393209
C14	C16	1.394225
C15	C18	1.387513
C16	H29	1.082761
C16	C19	1.383266
C17	C22	1.527380
C18	C21	1.382681
C18	H30	1.080927
C19	H31	1.080700
C19	C21	1.384550
C20	H32	1.078868
C22	H33	1.090041
C23	H34	1.078678

Solvation input


CPCM Dielectric	-0.03418593Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43337992	Eh
Nuclear Repulsion	2321.40751660	Eh
Electronic Energy	-4382.84089652	Eh
One Electron Energy	-7454.27603377	Eh
Two Electron Energy	3071.43513725	Eh
Potential Energy	-4117.31695793	Eh
Kinetic Energy	2055.88357801	Eh
Virial Ratio	2.00269947
Dispersion correction	-0.019222372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.72554	10.42386	0.69832
y	-2.98107	4.72659	1.74552
z	4.46337	-4.36774	0.09563
μ [Debye]			4.78482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43337992	Eh
Final Single Point Energy	-2061.45260229
CPCM Dielectric	-0.03418593	Eh
Nuclear Repulsion	2321.4075166	Eh
Dispersion correction	-0.019222372	Eh

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