oxpoconazole_CONF184_octanol

Title:	oxpoconazole_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212160
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF184_octanol
Cl	-4.942014	1.468150	-2.438527
O	1.986235	1.569927	-0.304934
O	1.913055	-1.594200	2.355906
N	1.924837	-0.603718	0.312630
N	1.790891	-2.934842	0.529432
N	0.884725	-4.718432	-0.386010
C	1.836552	0.785381	0.854347
C	2.229218	-0.574667	-1.141504
C	2.774536	0.850536	-1.217038
C	0.441384	1.044945	1.417475
C	2.958834	1.109629	1.837034
C	3.297926	-1.558035	-1.594764
C	0.973976	-0.688088	-2.002569
C	0.172819	2.497291	1.792567
C	1.886701	-1.648868	1.144519
C	-1.291040	2.729090	2.184683
C	-2.243210	2.433005	1.059639
C	2.688862	-3.958314	0.705327
C	0.713571	-3.457247	-0.115452
C	-3.021799	1.279635	1.052188
C	-2.327574	3.286751	-0.038615
C	2.117962	-5.041128	0.112215
C	-3.854907	0.974369	-0.015221
C	-3.153328	3.001317	-1.114385
C	-3.910448	1.839912	-1.094174
H	3.839580	0.879403	-0.951794
H	2.661056	1.289030	-2.208333
H	0.283822	0.412545	2.293400
H	-0.280651	0.722534	0.662429
H	3.929461	0.775323	1.467278
H	2.797871	0.659145	2.812333
H	3.012724	2.190217	1.972554
H	4.138618	-1.598403	-0.901216
H	3.686901	-1.221982	-2.557936
H	2.920239	-2.567447	-1.746041
H	0.530529	-1.680373	-1.958778
H	0.212636	0.036445	-1.712467
H	1.228955	-0.501413	-3.046745
H	0.802297	2.795764	2.634408
H	0.427325	3.159659	0.961532
H	-1.406211	3.768703	2.501029
H	-1.539800	2.111991	3.051654
H	3.636369	-3.816540	1.197559
H	-0.172540	-2.877727	-0.320667
H	-2.980046	0.596670	1.892434
H	-1.737524	4.195655	-0.062122
H	2.529222	-6.033720	0.015906
H	-4.448397	0.069945	-0.001043
H	-3.203828	3.677693	-1.957268

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	C25	1.734826
O2	C7	1.407782
O2	C9	1.403879
O3	C15	1.212906
N4	C7	1.493602
N4	C8	1.485933
N4	C15	1.336350
N5	C15	1.428720
N5	C18	1.372875
N5	C19	1.359927
N6	C22	1.368662
N6	C19	1.301185
C7	C10	1.526755
C7	C11	1.526541
C8	C9	1.527835
C8	C13	1.526411
C8	C12	1.521379
C9	H26	1.097956
C9	H27	1.089872
C10	C14	1.523854
C10	H29	1.093333
C10	H28	1.091788
C11	H30	1.091145
C11	H32	1.090385
C11	H31	1.086302
C12	H34	1.091757
C12	H33	1.090597
C12	H35	1.088322
C13	H38	1.090947
C13	H37	1.090296
C13	H36	1.087746
C14	C16	1.533091
C14	H40	1.092760
C14	H39	1.092714
C16	C17	1.503336
C16	H42	1.092855
C16	H41	1.092765
C17	C21	1.393614
C17	C20	1.391589
C18	C22	1.360219
C18	H43	1.077108
C19	H44	1.078494
C20	C23	1.388027
C20	H45	1.083604
C21	C24	1.385866
C21	H46	1.083890
C22	H47	1.078726
C23	C25	1.384337
C23	H48	1.081857
C24	C25	1.386543
C24	H49	1.081890

Solvation input


CPCM Dielectric	-0.03076033Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52204963	Eh
Nuclear Repulsion	2421.49413852	Eh
Electronic Energy	-3935.01618815	Eh
One Electron Energy	-6880.03935351	Eh
Two Electron Energy	2945.02316536	Eh
Potential Energy	-3021.68010351	Eh
Kinetic Energy	1508.15805388	Eh
Virial Ratio	2.00355665
Dispersion correction	-0.028754481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.28554	-24.45843	1.82712
y	4.47250	-2.67392	1.79858
z	6.93152	-7.31203	-0.38051
μ [Debye]			6.58813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52204963	Eh
Final Single Point Energy	-1513.55080411
CPCM Dielectric	-0.03076033	Eh
Nuclear Repulsion	2421.49413852	Eh
Dispersion correction	-0.028754481	Eh

Report data

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