oxpoconazole_CONF229_octanol

Title:	oxpoconazole_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435784
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF229_octanol
Cl	-4.980765	1.435112	-2.407562
O	2.124766	1.550538	-0.247028
O	1.705358	-1.605897	2.383513
N	1.908828	-0.619833	0.349489
N	1.661080	-2.945206	0.554764
N	2.111255	-5.066435	0.185808
C	1.851337	0.771051	0.892840
C	2.313549	-0.598218	-1.080814
C	2.942917	0.793509	-1.101296
C	0.435415	1.097842	1.360881
C	2.915148	1.034738	1.956170
C	3.350814	-1.638464	-1.475104
C	1.115294	-0.629285	-2.026412
C	0.207705	2.562361	1.713890
C	1.762293	-1.662391	1.172876
C	-1.247843	2.838319	2.107878
C	-2.218654	2.509952	1.007960
C	0.639615	-3.426293	-0.226729
C	2.505342	-3.983723	0.790426
C	-3.035283	1.385202	1.073923
C	-2.284274	3.300358	-0.137980
C	0.942368	-4.735356	-0.443173
C	-3.888805	1.046982	0.032846
C	-3.128942	2.980604	-1.189080
C	-3.924867	1.849243	-1.094704
H	3.983845	0.760846	-0.752336
H	2.932450	1.242249	-2.094717
H	0.195721	0.478643	2.227892
H	-0.253221	0.803673	0.564177
H	3.032474	2.111178	2.082856
H	3.886111	0.630441	1.667692
H	2.650621	0.612918	2.921486
H	4.148257	-1.725235	-0.736465
H	3.810919	-1.321935	-2.413184
H	2.925810	-2.623921	-1.656291
H	1.452642	-0.446803	-3.047928
H	0.614458	-1.594308	-2.026624
H	0.379951	0.136493	-1.778959
H	0.846445	2.858391	2.549700
H	0.477943	3.203752	0.871449
H	-1.340953	3.892650	2.380058
H	-1.498228	2.263896	3.003293
H	-0.211154	-2.829073	-0.504459
H	3.397323	-3.871907	1.387306
H	-3.007156	0.750751	1.951886
H	-1.663857	4.185288	-0.219557
H	0.373345	-5.456497	-1.008579
H	-4.512719	0.166047	0.105152
H	-3.164126	3.607719	-2.069953

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	1.734941
O2	C7	1.407715
O2	C9	1.404364
O3	C15	1.213291
N4	C7	1.494354
N4	C8	1.486618
N4	C15	1.336550
N5	C15	1.427558
N5	C19	1.358982
N5	C18	1.373159
N6	C19	1.301204
N6	C22	1.368038
C7	C11	1.527054
C7	C10	1.526660
C8	C9	1.527556
C8	C12	1.521018
C8	C13	1.526740
C9	H27	1.090120
C9	H26	1.098349
C10	H29	1.093386
C10	H28	1.092048
C10	C14	1.523576
C11	H30	1.090201
C11	H31	1.090617
C11	H32	1.086159
C12	H34	1.091733
C12	H33	1.090427
C12	H35	1.088385
C13	H36	1.091145
C13	H38	1.090128
C13	H37	1.087247
C14	H39	1.092795
C14	H40	1.092757
C14	C16	1.532971
C16	H41	1.092870
C16	C17	1.503369
C16	H42	1.092896
C17	C21	1.393638
C17	C20	1.391509
C18	H43	1.075925
C18	C22	1.360938
C19	H44	1.079073
C20	H45	1.083577
C20	C23	1.388068
C21	C24	1.385828
C21	H46	1.083823
C22	H47	1.078664
C23	H48	1.081916
C23	C25	1.384302
C24	H49	1.081873
C24	C25	1.386500

Solvation input


CPCM Dielectric	-0.03087575Eh
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	-1513.52211351	Eh
Nuclear Repulsion	2419.13341511	Eh
Electronic Energy	-3932.65552862	Eh
One Electron Energy	-6875.15376358	Eh
Two Electron Energy	2942.49823496	Eh
Potential Energy	-3021.68001144	Eh
Kinetic Energy	1508.15789793	Eh
Virial Ratio	2.00355680
Dispersion correction	-0.028702335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.08960	-24.18079	0.90881
y	5.19990	-3.13757	2.06233
z	6.01828	-6.81415	-0.79586
μ [Debye]			6.07514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52211351	Eh
Final Single Point Energy	-1513.55081585
CPCM Dielectric	-0.03087575	Eh
Nuclear Repulsion	2419.13341511	Eh
Dispersion correction	-0.028702335	Eh

Report data

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