oxpoconazole_CONF215_octanol

Title:	oxpoconazole_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212132
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_CONF215_octanol
Cl	-4.928038	1.368575	-2.548449
O	1.893900	1.461090	-0.534543
O	2.000687	-1.350818	2.496781
N	1.889293	-0.620646	0.350367
N	1.803618	-2.909576	0.860029
N	2.331775	-5.035846	0.668988
C	1.829375	0.825341	0.720528
C	2.063342	-0.770908	-1.117638
C	2.604594	0.626301	-1.410743
C	0.475620	1.158367	1.343088
C	3.016511	1.264612	1.572667
C	3.081683	-1.815881	-1.547517
C	0.732389	-0.971522	-1.837425
C	0.230013	2.647372	1.558756
C	1.908543	-1.555355	1.304619
C	-1.226288	2.939834	1.938331
C	-2.190260	2.567933	0.845879
C	0.693985	-3.538425	0.350560
C	2.750338	-3.864769	1.052550
C	-2.258342	3.323782	-0.323094
C	-2.997351	1.438403	0.941377
C	1.047093	-4.848308	0.238236
C	-3.095611	2.966103	-1.367794
C	-3.842771	1.061902	-0.093306
C	-3.881521	1.830508	-1.243926
H	3.687266	0.673290	-1.235374
H	2.413405	0.941740	-2.436051
H	0.379389	0.637706	2.297564
H	-0.295291	0.750897	0.683669
H	3.961025	0.899846	1.165452
H	2.939033	0.922617	2.600912
H	3.062890	2.353912	1.585927
H	3.384456	-1.595693	-2.573206
H	2.682799	-2.828557	-1.552693
H	3.980878	-1.790798	-0.931544
H	0.888049	-0.922856	-2.915946
H	0.294649	-1.943946	-1.622965
H	0.004894	-0.204090	-1.572742
H	0.875164	3.026036	2.355160
H	0.480733	3.213204	0.658105
H	-1.320362	4.004608	2.165232
H	-1.481317	2.403490	2.855889
H	-0.233940	-3.024952	0.166897
H	3.725661	-3.632514	1.452015
H	-1.645866	4.211852	-0.427832
H	-2.968382	0.830728	1.838028
H	0.438778	-5.664263	-0.119534
H	-3.132699	3.567186	-2.266545
H	-4.459027	0.177859	0.002131

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	1.735039
O2	C7	1.408383
O2	C9	1.403455
O3	C15	1.213085
N4	C7	1.493817
N4	C8	1.485904
N4	C15	1.335907
N5	C15	1.429190
N5	C18	1.373425
N5	C19	1.358579
N6	C22	1.367891
N6	C19	1.301436
C7	C10	1.526807
C7	C11	1.525907
C8	C9	1.526780
C8	C13	1.526360
C8	C12	1.521112
C9	H26	1.097789
C9	H27	1.089638
C10	C14	1.524458
C10	H29	1.093238
C10	H28	1.091500
C11	H30	1.091323
C11	H32	1.090368
C11	H31	1.086394
C12	H33	1.091876
C12	H35	1.090231
C12	H34	1.088415
C13	H36	1.090782
C13	H38	1.090072
C13	H37	1.087758
C14	C16	1.533109
C14	H40	1.092794
C14	H39	1.092642
C16	C17	1.503663
C16	H42	1.092986
C16	H41	1.092739
C17	C20	1.393715
C17	C21	1.391529
C18	C22	1.361284
C18	H43	1.076305
C19	H44	1.079245
C20	C23	1.385768
C20	H45	1.083866
C21	C24	1.388185
C21	H46	1.083555
C22	H47	1.078809
C23	C25	1.386569
C23	H48	1.081864
C24	C25	1.384263
C24	H49	1.081856

Solvation input


CPCM Dielectric	-0.03100397Eh
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	-1513.52196259	Eh
Nuclear Repulsion	2423.08827867	Eh
Electronic Energy	-3936.61024126	Eh
One Electron Energy	-6883.02718702	Eh
Two Electron Energy	2946.41694575	Eh
Potential Energy	-3021.67975968	Eh
Kinetic Energy	1508.15779709	Eh
Virial Ratio	2.00355677
Dispersion correction	-0.028876293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.21135	-22.65910	0.55225
y	4.64212	-2.75650	1.88561
z	5.22301	-6.22422	-1.00121
μ [Debye]			5.60519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52196259	Eh
Final Single Point Energy	-1513.55083888
CPCM Dielectric	-0.03100397	Eh
Nuclear Repulsion	2423.08827867	Eh
Dispersion correction	-0.028876293	Eh

Report data

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