oxpoconazole_CONF43_octanol

Title:	oxpoconazole_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212004
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_CONF43_octanol
Cl	-4.655106	-0.648502	2.014842
O	2.545267	1.533658	0.785609
O	2.713649	-2.667460	-0.617810
N	2.390867	-0.451292	-0.265380
N	0.586651	-1.881941	-0.751045
N	-1.275396	-2.146337	-1.895678
C	1.568435	0.712491	0.192482
C	3.835878	-0.142508	-0.144468
C	3.741426	1.366327	0.066182
C	0.913292	1.436624	-0.989999
C	0.571186	0.355708	1.282681
C	4.453928	-0.806564	1.084467
C	4.621597	-0.457868	-1.407812
C	0.374853	2.833374	-0.642818
C	1.990324	-1.698167	-0.529437
C	-1.072122	3.054895	-1.099355
C	-2.031292	2.166633	-0.358409
C	-0.234288	-2.670774	0.017988
C	-0.086400	-1.618396	-1.904342
C	-2.358598	2.438400	0.969334
C	-2.552602	1.014423	-0.937315
C	-1.384452	-2.796270	-0.696216
C	-3.165017	1.585104	1.703975
C	-3.360326	0.144067	-0.218286
C	-3.655525	0.436079	1.101098
H	4.568628	1.759488	0.656839
H	3.721395	1.904330	-0.890660
H	0.102990	0.810281	-1.361891
H	1.627230	1.510118	-1.813482
H	0.242417	1.264950	1.784305
H	1.025761	-0.288579	2.036226
H	-0.320180	-0.129638	0.892474
H	3.921010	-0.533433	1.996361
H	5.489310	-0.480529	1.194901
H	4.458095	-1.891268	1.003346
H	5.595482	0.032367	-1.353823
H	4.798850	-1.523356	-1.535315
H	4.112635	-0.082341	-2.296800
H	0.430693	3.025169	0.430842
H	1.007119	3.593841	-1.104650
H	-1.151725	2.877395	-2.174778
H	-1.335310	4.102938	-0.936389
H	0.058635	-3.036249	0.987971
H	0.356515	-1.060570	-2.715034
H	-1.970981	3.330375	1.448176
H	-2.326455	0.777048	-1.969568
H	-2.284268	-3.316725	-0.408170
H	-3.404006	1.812175	2.734465
H	-3.746215	-0.749916	-0.687956

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	1.735052
O2	C7	1.407237
O2	C9	1.405835
O3	C15	1.212657
N4	C7	1.496804
N4	C8	1.482573
N4	C15	1.335986
N5	C15	1.432892
N5	C18	1.373903
N5	C19	1.361083
N6	C22	1.368581
N6	C19	1.300964
C7	C10	1.533572
C7	C11	1.519978
C8	C12	1.527494
C8	C9	1.526394
C8	C13	1.520804
C9	H27	1.097905
C9	H26	1.089823
C10	C14	1.536672
C10	H29	1.092352
C10	H28	1.089586
C11	H31	1.090676
C11	H30	1.089237
C11	H32	1.087362
C12	H34	1.091105
C12	H33	1.090941
C12	H35	1.087741
C13	H36	1.091649
C13	H38	1.091037
C13	H37	1.087631
C14	C16	1.533373
C14	H39	1.092085
C14	H40	1.091494
C16	C17	1.502670
C16	H41	1.092876
C16	H42	1.092804
C17	C20	1.394234
C17	C21	1.390857
C18	C22	1.359674
C18	H43	1.077146
C19	H44	1.079150
C20	C23	1.384963
C20	H45	1.084046
C21	C24	1.388143
C21	H46	1.083068
C22	H47	1.078662
C23	C25	1.387198
C23	H48	1.081937
C24	C25	1.383180
C24	H49	1.081067

Solvation input


CPCM Dielectric	-0.02946684Eh
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	-1513.51725886	Eh
Nuclear Repulsion	2525.41811598	Eh
Electronic Energy	-4038.93537484	Eh
One Electron Energy	-7088.00913402	Eh
Two Electron Energy	3049.07375918	Eh
Potential Energy	-3021.67982408	Eh
Kinetic Energy	1508.16256522	Eh
Virial Ratio	2.00355048
Dispersion correction	-0.033543034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.10959	-28.23804	1.87155
y	13.79113	-11.31085	2.48029
z	-6.49304	6.66613	0.17308
μ [Debye]			7.91005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51725886	Eh
Final Single Point Energy	-1513.55080189
CPCM Dielectric	-0.02946684	Eh
Nuclear Repulsion	2525.41811598	Eh
Dispersion correction	-0.033543034	Eh

Report data

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