tetraconazole_CONF545_water

Title:	tetraconazole_CONF545_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205888
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_CONF545_water
Cl	-1.896441	0.746260	-2.851082
Cl	-4.400081	4.560775	-0.071632
F	3.367094	0.379928	1.320789
F	2.543230	-1.425362	2.161792
F	4.925933	-1.830607	0.983668
F	4.204052	-0.973656	-0.890210
O	1.724325	-0.667694	0.226326
N	-0.513031	-2.506368	0.333070
N	-0.049070	-3.101495	-0.766565
N	0.730760	-4.126769	1.071768
C	-0.540128	-0.071054	-0.188331
C	-1.318536	-1.311136	0.268136
C	0.689328	0.225959	0.663052
C	-1.495528	1.095816	-0.183595
C	-2.155156	1.533846	-1.329686
C	-1.790426	1.760117	1.005443
C	2.814500	-0.809674	0.983138
C	-3.045150	2.597287	-1.310818
C	-2.676156	2.821975	1.059797
C	-0.030282	-3.114807	1.414953
C	-3.294216	3.234049	-0.108276
C	3.829036	-1.654970	0.214805
C	0.688816	-4.061865	-0.271801
H	-0.189604	-0.235737	-1.208816
H	-1.735805	-1.150985	1.262380
H	-2.152843	-1.492136	-0.409010
H	1.011819	1.255749	0.499835
H	0.486324	0.091690	1.728825
H	-1.320367	1.445814	1.928576
H	-3.533481	2.918451	-2.220010
H	-2.877157	3.314500	2.000430
H	-0.278426	-2.808650	2.419138
H	3.426790	-2.625860	-0.075775
H	1.210265	-4.758252	-0.910255

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	1.732591
Cl2	C21	1.727565
F3	C17	1.354445
F4	C17	1.357160
F5	C22	1.350993
F6	C22	1.351253
O7	C13	1.435467
O7	C17	1.334693
N8	C12	1.442787
N8	N9	1.333654
N8	C20	1.331809
N9	C23	1.308273
N10	C23	1.345790
N10	C20	1.311880
C11	C12	1.533651
C11	C13	1.524674
C11	C14	1.508110
C11	H24	1.091502
C12	H25	1.090084
C12	H26	1.089659
C13	H28	1.093211
C13	H27	1.091379
C14	C16	1.393582
C14	C15	1.393020
C15	C18	1.386850
C16	C19	1.383840
C16	H29	1.082551
C17	C22	1.527791
C18	C21	1.383332
C18	H30	1.080853
C19	C21	1.384268
C19	H31	1.080635
C20	H32	1.078747
C22	H33	1.090351
C23	H34	1.079114

Solvation input


CPCM Dielectric	-0.03344599Eh
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	-2061.43194738	Eh
Nuclear Repulsion	2325.33513243	Eh
Electronic Energy	-4386.76707981	Eh
One Electron Energy	-7462.12052865	Eh
Two Electron Energy	3075.35344884	Eh
Potential Energy	-4117.30868007	Eh
Kinetic Energy	2055.87673269	Eh
Virial Ratio	2.00270211
Dispersion correction	-0.019105438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89824	9.03889	-1.85935
y	-7.31791	8.28105	0.96314
z	5.23056	-4.19455	1.03601
μ [Debye]			5.93832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43194738	Eh
Final Single Point Energy	-2061.45105282
CPCM Dielectric	-0.03344599	Eh
Nuclear Repulsion	2325.33513243	Eh
Dispersion correction	-0.019105438	Eh

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