oxpoconazole_CONF270_octanol

Title:	oxpoconazole_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212102
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_CONF270_octanol
Cl	-6.140944	1.598916	-1.360335
O	2.326519	1.703210	-0.069310
O	2.583848	-1.709470	2.240590
N	2.216574	-0.504809	0.349543
N	1.871906	-2.825290	0.400066
N	0.556363	-4.400400	-0.394760
C	2.429048	0.814706	1.014000
C	2.282277	-0.362692	-1.131605
C	2.855968	1.055905	-1.197367
C	1.337967	1.140020	2.033127
C	3.814150	0.933929	1.648614
C	3.234577	-1.337252	-1.810200
C	0.913922	-0.386189	-1.803111
C	-0.104516	1.082956	1.533166
C	2.262375	-1.628960	1.074076
C	-0.613865	2.382860	0.903195
C	-1.997680	2.227893	0.339753
C	2.633807	-3.965275	0.323835
C	0.622174	-3.155433	-0.024624
C	-2.208999	2.174296	-1.034753
C	-3.103659	2.089050	1.176429
C	1.808298	-4.914831	-0.191096
C	-3.475795	1.983068	-1.567924
C	-4.377291	1.896435	0.665290
C	-4.552039	1.842052	-0.709050
H	3.953289	1.040942	-1.182519
H	2.539508	1.588833	-2.093896
H	1.555923	2.134836	2.434248
H	1.458093	0.457637	2.874655
H	3.905658	0.336047	2.550491
H	3.987246	1.976135	1.919698
H	4.607943	0.629402	0.965414
H	2.803482	-2.325620	-1.958400
H	4.170600	-1.442258	-1.260238
H	3.480100	-0.950406	-2.801032
H	1.027331	-0.137308	-2.859262
H	0.441952	-1.364636	-1.761975
H	0.230534	0.340899	-1.365000
H	-0.232404	0.255618	0.829882
H	-0.748260	0.837781	2.381489
H	0.062579	2.713026	0.115461
H	-0.608254	3.167210	1.665502
H	3.671279	-3.985606	0.610816
H	-0.198608	-2.456341	-0.000560
H	-1.372196	2.291956	-1.712841
H	-2.976236	2.135051	2.251500
H	2.048973	-5.939098	-0.428713
H	-3.615123	1.946638	-2.639878
H	-5.221770	1.792466	1.333114

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	1.734332
O2	C7	1.404817
O2	C9	1.404220
O3	C15	1.212675
N4	C7	1.492571
N4	C8	1.489400
N4	C15	1.338193
N5	C15	1.427572
N5	C18	1.373270
N5	C19	1.360583
N6	C22	1.368744
N6	C19	1.300490
C7	C11	1.528220
C7	C10	1.528040
C8	C9	1.531621
C8	C13	1.524424
C8	C12	1.522213
C9	H26	1.097523
C9	H27	1.089919
C10	C14	1.527735
C10	H28	1.094560
C10	H29	1.090067
C11	H31	1.090707
C11	H32	1.090691
C11	H30	1.085918
C12	H35	1.091641
C12	H34	1.090699
C12	H33	1.088429
C13	H36	1.090990
C13	H38	1.089779
C13	H37	1.087109
C14	C16	1.531682
C14	H39	1.093367
C14	H40	1.092780
C16	C17	1.502140
C16	H42	1.093777
C16	H41	1.089546
C17	C21	1.393734
C17	C20	1.391688
C18	C22	1.359513
C18	H43	1.076624
C19	H44	1.078421
C20	C23	1.387664
C20	H45	1.083460
C21	C24	1.385822
C21	H46	1.083573
C22	H47	1.078661
C23	C25	1.384143
C23	H48	1.081584
C24	C25	1.386472
C24	H49	1.081639

Solvation input


CPCM Dielectric	-0.03042763Eh
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	-1513.51937713	Eh
Nuclear Repulsion	2416.96960015	Eh
Electronic Energy	-3930.48897728	Eh
One Electron Energy	-6870.68693570	Eh
Two Electron Energy	2940.19795842	Eh
Potential Energy	-3021.69129797	Eh
Kinetic Energy	1508.17192083	Eh
Virial Ratio	2.00354565
Dispersion correction	-0.029918900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.98845	-29.83907	2.14938
y	2.54844	-0.92480	1.62364
z	1.36881	-2.20476	-0.83595
μ [Debye]			7.16898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51937713	Eh
Final Single Point Energy	-1513.54929603
CPCM Dielectric	-0.03042763	Eh
Nuclear Repulsion	2416.96960015	Eh
Dispersion correction	-0.029918900	Eh

Report data

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