tetraconazole_CONF301_water

Title:	tetraconazole_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433134
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_CONF301_water
Cl	-1.656516	-0.114252	-2.216315
Cl	-2.932141	3.497406	1.503351
F	3.696357	0.334174	1.260432
F	4.339137	-0.922111	-0.370131
F	5.159870	1.629919	-0.620787
F	3.104983	2.357693	-0.489451
O	2.215821	-0.225889	-0.317095
N	-1.837171	-2.808211	0.167992
N	-2.842371	-2.269459	0.862351
N	-3.606472	-3.201687	-1.031406
C	0.185091	-1.418267	-0.075736
C	-0.457850	-2.653326	0.564865
C	1.645659	-1.365957	0.336076
C	-0.572628	-0.164600	0.282429
C	-1.432029	0.478911	-0.601975
C	-0.481461	0.365623	1.566649
C	3.487249	0.087474	-0.056844
C	-2.159154	1.604933	-0.243645
C	-1.193622	1.483572	1.959879
C	-2.306250	-3.344626	-0.958466
C	-2.029237	2.096995	1.041387
C	3.870739	1.315369	-0.880598
C	-3.875219	-2.534867	0.106380
H	0.164984	-1.564531	-1.157123
H	0.082471	-3.550730	0.264311
H	-0.427254	-2.599503	1.652290
H	1.755973	-1.289146	1.419642
H	2.144694	-2.280478	0.009170
H	0.158984	-0.110305	2.298693
H	-2.816391	2.083129	-0.956222
H	-1.097548	1.864858	2.966444
H	-1.672370	-3.834332	-1.680964
H	3.743608	1.147285	-1.950122
H	-4.872111	-2.239957	0.393647

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	1.734454
Cl2	C21	1.729103
F3	C17	1.356393
F4	C17	1.357617
F5	C22	1.352147
F6	C22	1.351228
O7	C17	1.335087
O7	C13	1.432296
N8	C12	1.443615
N8	N9	1.335221
N8	C20	1.332923
N9	C23	1.307176
N10	C20	1.310087
N10	C23	1.345894
C11	C12	1.532682
C11	H24	1.091419
C11	C13	1.518415
C11	C14	1.508012
C12	H25	1.089777
C12	H26	1.089186
C13	H27	1.091872
C13	H28	1.091903
C14	C15	1.390988
C14	C16	1.392361
C15	C18	1.387457
C16	C19	1.382611
C16	H29	1.082851
C17	C22	1.527534
C18	C21	1.382140
C18	H30	1.080925
C19	H31	1.080640
C19	C21	1.384979
C20	H32	1.078712
C22	H33	1.090090
C23	H34	1.078558

Solvation input


CPCM Dielectric	-0.03782291Eh
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	-2061.43257418	Eh
Nuclear Repulsion	2357.62911232	Eh
Electronic Energy	-4419.06168650	Eh
One Electron Energy	-7527.40294305	Eh
Two Electron Energy	3108.34125654	Eh
Potential Energy	-4117.32284332	Eh
Kinetic Energy	2055.89026914	Eh
Virial Ratio	2.00269582
Dispersion correction	-0.019093891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.61262	13.00700	1.39439
y	-19.38938	17.75076	-1.63862
z	4.15828	-4.13719	0.02108
μ [Debye]			5.46920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43257418	Eh
Final Single Point Energy	-2061.45166807
CPCM Dielectric	-0.03782291	Eh
Nuclear Repulsion	2357.62911232	Eh
Dispersion correction	-0.019093891	Eh

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