oxpoconazole_CONF9_octanol

Title:	oxpoconazole_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211956
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_CONF9_octanol
Cl	-5.457448	-0.767525	-0.139362
O	3.254082	1.451782	1.010877
O	1.866763	-1.520112	-1.954554
N	2.514494	-0.338072	-0.132625
N	0.507973	-1.575672	-0.144031
N	-1.619133	-2.112085	0.063795
C	2.238890	0.481278	1.089632
C	3.843835	0.005756	-0.696649
C	4.392161	0.834593	0.463089
C	0.901065	1.215339	1.078542
C	2.400118	-0.313411	2.384630
C	4.716291	-1.216762	-0.936796
C	3.738892	0.871627	-1.950366
C	0.630285	2.094819	-0.132988
C	1.686236	-1.134249	-0.818230
C	-0.675124	2.888763	-0.000194
C	-1.899327	2.017790	-0.023142
C	0.424173	-2.420766	0.938315
C	-0.753665	-1.452769	-0.645883
C	-2.468358	1.630857	-1.234224
C	-2.471127	1.534955	1.150895
C	-0.895792	-2.731997	1.046535
C	-3.563688	0.782093	-1.280687
C	-3.562290	0.679928	1.125704
C	-4.097221	0.306477	-0.094611
H	4.906491	0.203379	1.200003
H	5.090224	1.604325	0.132594
H	0.896669	1.839045	1.978838
H	0.093796	0.497356	1.226505
H	2.552432	0.384677	3.209004
H	3.251810	-0.993593	2.355756
H	1.512633	-0.894862	2.620911
H	4.411502	-1.785436	-1.812756
H	4.713468	-1.883494	-0.072941
H	5.746321	-0.893307	-1.099820
H	4.740710	1.164488	-2.269539
H	3.271344	0.344296	-2.778026
H	3.173707	1.785136	-1.761668
H	1.448615	2.805461	-0.263147
H	0.589578	1.501261	-1.051077
H	-0.725858	3.609150	-0.819740
H	-0.648740	3.472673	0.923958
H	1.288449	-2.756588	1.484263
H	-0.968982	-0.845093	-1.510593
H	-2.052348	1.997308	-2.165719
H	-2.061616	1.828553	2.110302
H	-1.359852	-3.376747	1.776729
H	-3.990264	0.495150	-2.232589
H	-3.984881	0.310558	2.050378

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	1.733696
O2	C7	1.406661
O2	C9	1.405780
O3	C15	1.213554
N4	C7	1.497065
N4	C8	1.484415
N4	C15	1.337895
N5	C15	1.427481
N5	C18	1.375747
N5	C19	1.363338
N6	C22	1.368682
N6	C19	1.298990
C7	C11	1.527922
C7	C10	1.526022
C8	C9	1.527293
C8	C13	1.527269
C8	C12	1.520987
C9	H26	1.098184
C9	H27	1.090416
C10	C14	1.521385
C10	H28	1.095245
C10	H29	1.090448
C11	H30	1.090926
C11	H31	1.090349
C11	H32	1.086988
C12	H35	1.091862
C12	H34	1.091231
C12	H33	1.087930
C13	H36	1.091457
C13	H38	1.090660
C13	H37	1.087060
C14	C16	1.533647
C14	H40	1.094009
C14	H39	1.091612
C16	C17	1.502596
C16	H42	1.093482
C16	H41	1.092331
C17	C20	1.392922
C17	C21	1.392281
C18	C22	1.360472
C18	H43	1.076015
C19	H44	1.078589
C20	C23	1.386473
C20	H45	1.083990
C21	C24	1.386486
C21	H46	1.083679
C22	H47	1.078998
C23	C25	1.384790
C23	H48	1.081860
C24	C25	1.383758
C24	H49	1.081684

Solvation input


CPCM Dielectric	-0.02961290Eh
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	-1513.51885935	Eh
Nuclear Repulsion	2522.79514232	Eh
Electronic Energy	-4036.31400167	Eh
One Electron Energy	-7083.41772520	Eh
Two Electron Energy	3047.10372354	Eh
Potential Energy	-3021.67663269	Eh
Kinetic Energy	1508.15777334	Eh
Virial Ratio	2.00355472
Dispersion correction	-0.033086027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.60584	-34.58548	3.02036
y	10.84950	-9.41317	1.43633
z	3.33182	-1.95691	1.37491
μ [Debye]			9.19133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51885935	Eh
Final Single Point Energy	-1513.55194538
CPCM Dielectric	-0.0296129	Eh
Nuclear Repulsion	2522.79514232	Eh
Dispersion correction	-0.033086027	Eh

Report data

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