tetraconazole_CONF117_water

Title:	tetraconazole_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206028
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_CONF117_water
Cl	-0.944386	0.725017	-2.908305
Cl	-3.061935	3.530076	1.115749
F	3.866622	-0.923697	-0.772647
F	2.463801	0.615928	-1.338987
F	4.501179	0.455264	1.508123
F	3.046467	1.998547	0.983298
O	2.125470	-0.512514	0.567931
N	-1.591225	-2.734546	0.109144
N	-1.121259	-3.490019	1.107157
N	-3.172732	-2.727635	1.601588
C	0.167418	-1.198340	-0.779114
C	-0.782419	-2.381053	-1.032053
C	1.304700	-1.611754	0.150605
C	-0.601310	0.007633	-0.307175
C	-1.158111	0.922291	-1.198664
C	-0.854715	0.220236	1.046500
C	3.029807	0.012335	-0.259989
C	-1.912709	2.007383	-0.779239
C	-1.607529	1.289298	1.499565
C	-2.803061	-2.278755	0.426618
C	-2.126505	2.180369	0.576254
C	3.870106	1.056159	0.474314
C	-2.103600	-3.455654	1.970467
H	0.597269	-0.992336	-1.759564
H	-1.458512	-2.130097	-1.847687
H	-0.220116	-3.260433	-1.343736
H	0.938806	-2.034234	1.083191
H	1.902860	-2.386105	-0.333452
H	-0.460784	-0.464572	1.786253
H	-2.324773	2.700380	-1.499230
H	-1.781510	1.420195	2.558173
H	-3.383078	-1.646901	-0.227533
H	4.604828	1.525574	-0.180604
H	-2.048110	-3.989422	2.906106

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	1.734205
Cl2	C21	1.728523
F3	C17	1.356183
F4	C17	1.359751
F5	C22	1.352068
F6	C22	1.351126
O7	C13	1.433929
O7	C17	1.333695
N8	C12	1.442725
N8	N9	1.337026
N8	C20	1.333072
N9	C23	1.308235
N10	C23	1.345038
N10	C20	1.310994
C11	C12	1.537849
C11	C13	1.526008
C11	C14	1.506001
C11	H24	1.090180
C12	H26	1.089330
C12	H25	1.088733
C13	H28	1.091662
C13	H27	1.087237
C14	C16	1.393503
C14	C15	1.393334
C15	C18	1.386636
C16	C19	1.383796
C16	H29	1.082302
C17	C22	1.528029
C18	C21	1.383110
C18	H30	1.080939
C19	C21	1.384141
C19	H31	1.080766
C20	H32	1.078690
C22	H33	1.090451
C23	H34	1.078614

Solvation input


CPCM Dielectric	-0.03026255Eh
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	-2061.43060947	Eh
Nuclear Repulsion	2399.54761173	Eh
Electronic Energy	-4460.97822120	Eh
One Electron Energy	-7611.17055019	Eh
Two Electron Energy	3150.19232899	Eh
Potential Energy	-4117.30988922	Eh
Kinetic Energy	2055.87927975	Eh
Virial Ratio	2.00270022
Dispersion correction	-0.020220827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.91761	11.46337	0.54576
y	-18.40240	17.90986	-0.49254
z	2.99131	-4.47603	-1.48473
μ [Debye]			4.21115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43060947	Eh
Final Single Point Energy	-2061.4508303
CPCM Dielectric	-0.03026255	Eh
Nuclear Repulsion	2399.54761173	Eh
Dispersion correction	-0.020220827	Eh

Report data

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