tetraconazole_CONF304_water

Title:	tetraconazole_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433132
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_CONF304_water
Cl	-1.217709	0.111446	-2.953466
Cl	-2.292340	3.698345	0.858438
F	3.839097	0.222161	-1.196927
F	2.020912	1.273447	-0.712780
F	2.515800	0.888533	1.985792
F	4.070694	1.951106	0.881513
O	2.239275	-0.863478	-0.084384
N	-1.428132	-2.943925	0.718651
N	-2.390931	-3.228143	-0.159259
N	-3.247307	-3.022270	1.904840
C	0.039766	-1.626504	-0.752700
C	-0.062372	-2.726828	0.302268
C	1.489948	-1.423298	-1.174239
C	-0.588623	-0.319489	-0.343081
C	-1.161943	0.543708	-1.274338
C	-0.554813	0.120942	0.977021
C	2.856318	0.307399	-0.261660
C	-1.690259	1.775828	-0.923855
C	-1.073253	1.344623	1.363729
C	-1.952619	-2.816320	1.935768
C	-1.639339	2.163353	0.403269
C	3.488731	0.743699	1.059080
C	-3.455583	-3.268724	0.599665
H	-0.465741	-2.003818	-1.644088
H	0.333445	-3.651608	-0.117678
H	0.518486	-2.513521	1.198025
H	1.948617	-2.379725	-1.427887
H	1.533362	-0.794371	-2.064074
H	-0.104111	-0.494551	1.742650
H	-2.130081	2.418350	-1.673559
H	-1.029158	1.649739	2.399572
H	-1.361431	-2.589436	2.808839
H	4.230257	0.028825	1.414624
H	-4.429922	-3.483543	0.189914

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	1.734771
Cl2	C21	1.729101
F3	C17	1.359354
F4	C17	1.354497
F5	C22	1.351431
F6	C22	1.352051
O7	C13	1.436201
O7	C17	1.335336
N8	C20	1.331444
N8	N9	1.333600
N8	C12	1.444232
N9	C23	1.308089
N10	C20	1.311331
N10	C23	1.344470
C11	H24	1.092005
C11	C13	1.523816
C11	C12	1.527777
C11	C14	1.506967
C12	H25	1.090066
C12	H26	1.088704
C13	H28	1.090523
C13	H27	1.090627
C14	C15	1.393214
C14	C16	1.392046
C15	C18	1.385668
C16	C19	1.384095
C16	H29	1.080811
C17	C22	1.527959
C18	C21	1.383483
C18	H30	1.080895
C19	H31	1.080746
C19	C21	1.383205
C20	H32	1.078533
C22	H33	1.089641
C23	H34	1.078601

Solvation input


CPCM Dielectric	-0.03462390Eh
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	-2061.43255096	Eh
Nuclear Repulsion	2419.88613194	Eh
Electronic Energy	-4481.31868290	Eh
One Electron Energy	-7651.92974009	Eh
Two Electron Energy	3170.61105719	Eh
Potential Energy	-4117.32443757	Eh
Kinetic Energy	2055.89188661	Eh
Virial Ratio	2.00269502
Dispersion correction	-0.020312411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68345	9.69108	2.00763
y	-22.13917	20.56595	-1.57322
z	4.55794	-4.25827	0.29967
μ [Debye]			6.52771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43255096	Eh
Final Single Point Energy	-2061.45286337
CPCM Dielectric	-0.0346239	Eh
Nuclear Repulsion	2419.88613194	Eh
Dispersion correction	-0.020312411	Eh

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