tetraconazole_CONF264_water

Title:	tetraconazole_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433141
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_CONF264_water
Cl	-1.673381	-0.227545	-2.871134
Cl	-2.727848	3.704313	0.583673
F	4.115481	0.044562	-1.113735
F	2.493796	1.393281	-0.663025
F	2.891488	1.017256	2.028058
F	4.654578	1.708628	0.940592
O	2.344218	-0.734839	-0.001731
N	-1.321443	-2.773488	0.782204
N	-2.072435	-3.509552	-0.039630
N	-3.302139	-2.747057	1.676468
C	0.141404	-1.452485	-0.681888
C	0.051457	-2.455734	0.469525
C	1.584443	-1.239505	-1.111275
C	-0.569648	-0.155638	-0.381946
C	-1.415592	0.462735	-1.301482
C	-0.399415	0.489908	0.842076
C	3.154277	0.308021	-0.190875
C	-2.081385	1.647202	-1.021914
C	-1.048238	1.671440	1.153555
C	-2.068419	-2.318308	1.787046
C	-1.892167	2.238387	0.213878
C	3.836290	0.650285	1.133246
C	-3.242573	-3.467596	0.542045
H	-0.330149	-1.929752	-1.543175
H	0.563617	-3.376074	0.191022
H	0.518140	-2.094495	1.383819
H	2.025376	-2.190670	-1.413287
H	1.620009	-0.568366	-1.970576
H	0.251564	0.062229	1.591717
H	-2.736200	2.095787	-1.756051
H	-0.896928	2.137669	2.116912
H	-1.673407	-1.700220	2.577805
H	4.408675	-0.189341	1.527785
H	-4.093730	-3.987679	0.131677

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	1.733998
Cl2	C21	1.727440
F3	C17	1.358306
F4	C17	1.355341
F5	C22	1.352038
F6	C22	1.351592
O7	C13	1.436326
O7	C17	1.333990
N8	C20	1.332242
N8	N9	1.334612
N8	C12	1.443465
N9	C23	1.307413
N10	C20	1.310770
N10	C23	1.345229
C11	H24	1.091770
C11	C13	1.520558
C11	C12	1.529821
C11	C14	1.509097
C12	H26	1.088219
C12	H25	1.089448
C13	H28	1.090913
C13	H27	1.091031
C14	C15	1.394114
C14	C16	1.394252
C15	C18	1.387228
C16	C19	1.383477
C16	H29	1.081039
C17	C22	1.528261
C18	C21	1.382926
C18	H30	1.081188
C19	H31	1.080889
C19	C21	1.384427
C20	H32	1.078595
C22	H33	1.090072
C23	H34	1.078590

Solvation input


CPCM Dielectric	-0.03366478Eh
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	-2061.43335742	Eh
Nuclear Repulsion	2382.03239243	Eh
Electronic Energy	-4443.46574985	Eh
One Electron Energy	-7575.77791276	Eh
Two Electron Energy	3132.31216291	Eh
Potential Energy	-4117.31622739	Eh
Kinetic Energy	2055.88286998	Eh
Virial Ratio	2.00269981
Dispersion correction	-0.019747543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62590	9.48830	1.86240
y	-19.69360	18.58832	-1.10528
z	4.68717	-4.29233	0.39484
μ [Debye]			5.59546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43335742	Eh
Final Single Point Energy	-2061.45310496
CPCM Dielectric	-0.03366478	Eh
Nuclear Repulsion	2382.03239243	Eh
Dispersion correction	-0.019747543	Eh

Report data

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