tetraconazole_CONF470_water

Title:	tetraconazole_CONF470_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205906
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_CONF470_water
Cl	-1.066727	0.920963	-3.072798
Cl	-2.910938	3.532544	1.204357
F	2.090794	0.285289	1.453231
F	3.559100	-1.229500	1.003804
F	4.554905	1.286417	0.974300
F	3.100635	1.888465	-0.540910
O	2.094782	-0.643707	-0.579756
N	-1.747160	-2.853567	-0.039397
N	-1.083388	-3.515125	0.912676
N	-3.142669	-2.976903	1.623272
C	-0.125789	-1.290578	-1.119731
C	-1.111968	-2.455213	-1.271129
C	1.132078	-1.689218	-0.362870
C	-0.798743	-0.067168	-0.550069
C	-1.264483	0.973201	-1.350571
C	-1.032998	0.047147	0.819041
C	2.840077	-0.222228	0.442567
C	-1.902386	2.088432	-0.829167
C	-1.682322	1.135979	1.372816
C	-2.960761	-2.528542	0.404041
C	-2.106416	2.155357	0.537810
C	3.811270	0.842388	-0.064162
C	-1.961302	-3.565002	1.882339
H	0.194689	-1.084575	-2.143145
H	-1.900905	-2.170317	-1.964927
H	-0.605471	-3.319902	-1.698260
H	0.954047	-1.858544	0.697841
H	1.537144	-2.612926	-0.778740
H	-0.702551	-0.731916	1.493549
H	-2.237529	2.884053	-1.479451
H	-1.847404	1.183570	2.440048
H	-3.675987	-1.985153	-0.192745
H	4.468843	0.460094	-0.845441
H	-1.738583	-4.054091	2.817490

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	1.734330
Cl2	C21	1.728637
F3	C17	1.356628
F4	C17	1.358888
F5	C22	1.352242
F6	C22	1.351506
O7	C13	1.437683
O7	C17	1.333512
N8	C12	1.441984
N8	N9	1.335925
N8	C20	1.332331
N9	C23	1.308995
N10	C23	1.344844
N10	C20	1.311733
C11	C12	1.533573
C11	C13	1.521178
C11	C14	1.508017
C11	H24	1.092025
C12	H26	1.089343
C12	H25	1.088551
C13	H28	1.090992
C13	H27	1.088795
C14	C16	1.393702
C14	C15	1.392869
C15	C18	1.386551
C16	C19	1.383417
C16	H29	1.082172
C17	C22	1.527546
C18	C21	1.383739
C18	H30	1.080834
C19	C21	1.384277
C19	H31	1.080972
C20	H32	1.078412
C22	H33	1.090389
C23	H34	1.078573

Solvation input


CPCM Dielectric	-0.03113145Eh
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	-2061.43257148	Eh
Nuclear Repulsion	2386.20550026	Eh
Electronic Energy	-4447.63807174	Eh
One Electron Energy	-7584.53350786	Eh
Two Electron Energy	3136.89543613	Eh
Potential Energy	-4117.31253777	Eh
Kinetic Energy	2055.87996629	Eh
Virial Ratio	2.00270084
Dispersion correction	-0.019715825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.88167	11.98016	0.09850
y	-20.47457	19.32095	-1.15362
z	-1.84035	-0.07717	-1.91752
μ [Debye]			5.69353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43257148	Eh
Final Single Point Energy	-2061.4522873
CPCM Dielectric	-0.03113145	Eh
Nuclear Repulsion	2386.20550026	Eh
Dispersion correction	-0.019715825	Eh

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