oxpoconazole_CONF296_octanol

Title:	oxpoconazole_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212080
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_CONF296_octanol
Cl	-6.137141	0.813118	0.429836
O	2.861353	1.457077	0.635439
O	0.007060	-1.532985	0.575907
N	2.050608	-0.610545	0.225947
N	1.650807	-2.881795	-0.219829
N	1.727328	-4.718693	-1.427284
C	1.663488	0.730170	0.762458
C	3.410399	-0.556347	-0.372993
C	3.542584	0.963055	-0.488320
C	0.552113	1.359593	-0.090228
C	1.322380	0.677907	2.241287
C	4.478328	-1.093500	0.575640
C	3.537821	-1.187338	-1.752132
C	0.289950	2.828904	0.218052
C	1.167332	-1.611733	0.230626
C	-0.814066	3.415653	-0.669831
C	-2.157948	2.787496	-0.427127
C	2.455522	-3.760627	0.463996
C	1.222698	-3.522063	-1.338870
C	-2.910739	3.143067	0.690701
C	-2.671420	1.811273	-1.276045
C	2.492928	-4.882854	-0.305305
C	-4.131838	2.545664	0.961551
C	-3.891480	1.199401	-1.022864
C	-4.611767	1.572038	0.099174
H	4.580521	1.292827	-0.449043
H	3.105286	1.328222	-1.426707
H	-0.362853	0.786781	0.054942
H	0.808969	1.259454	-1.149942
H	1.316167	1.685304	2.657879
H	2.065221	0.097758	2.789786
H	0.341795	0.242329	2.418368
H	4.408314	-2.171265	0.704491
H	4.422551	-0.626862	1.559542
H	5.467596	-0.889138	0.163520
H	3.662472	-2.268345	-1.719611
H	2.690513	-0.946116	-2.394439
H	4.433032	-0.785204	-2.230823
H	0.004976	2.959987	1.265752
H	1.198322	3.415713	0.067013
H	-0.534244	3.299859	-1.720115
H	-0.876227	4.490387	-0.483162
H	2.876624	-3.533963	1.428121
H	0.564239	-3.050289	-2.052198
H	-2.543427	3.905637	1.367747
H	-2.114161	1.513495	-2.156162
H	3.022142	-5.800452	-0.099987
H	-4.699884	2.840290	1.833761
H	-4.269097	0.441486	-1.695998

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	1.735530
O2	C7	1.406914
O2	C9	1.403912
O3	C15	1.213116
N4	C7	1.495066
N4	C8	1.486842
N4	C15	1.335131
N5	C15	1.431683
N5	C18	1.373874
N5	C19	1.358482
N6	C22	1.368185
N6	C19	1.301688
C7	C10	1.535709
C7	C11	1.518559
C8	C9	1.529495
C8	C12	1.526077
C8	C13	1.521976
C9	H27	1.097792
C9	H26	1.089773
C10	C14	1.524021
C10	H29	1.094987
C10	H28	1.089197
C11	H31	1.090521
C11	H30	1.090154
C11	H32	1.087489
C12	H35	1.090989
C12	H34	1.090378
C12	H33	1.087696
C13	H38	1.091906
C13	H37	1.090265
C13	H36	1.088656
C14	C16	1.533448
C14	H39	1.093649
C14	H40	1.091924
C16	C17	1.503165
C16	H41	1.093071
C16	H42	1.092594
C17	C20	1.393795
C17	C21	1.391879
C18	C22	1.361109
C18	H43	1.076216
C19	H44	1.079340
C20	C23	1.386122
C20	H45	1.083892
C21	C24	1.388177
C21	H46	1.083428
C22	H47	1.078985
C23	C25	1.386353
C23	H48	1.081772
C24	C25	1.384428
C24	H49	1.081730

Solvation input


CPCM Dielectric	-0.03323829Eh
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	-1513.52248581	Eh
Nuclear Repulsion	2393.23483819	Eh
Electronic Energy	-3906.75732400	Eh
One Electron Energy	-6823.70024836	Eh
Two Electron Energy	2916.94292436	Eh
Potential Energy	-3021.66530340	Eh
Kinetic Energy	1508.14281759	Eh
Virial Ratio	2.00356708
Dispersion correction	-0.028481394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.42764	-33.66076	2.76688
y	7.80626	-5.62574	2.18052
z	-1.48697	1.37962	-0.10736
μ [Debye]			8.95847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52248581	Eh
Final Single Point Energy	-1513.5509672
CPCM Dielectric	-0.03323829	Eh
Nuclear Repulsion	2393.23483819	Eh
Dispersion correction	-0.028481394	Eh

Report data

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