oxpoconazole_CONF194_octanol

Title:	oxpoconazole_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212150
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_CONF194_octanol
Cl	-4.971194	1.317970	-2.368289
O	2.078072	1.592220	-0.288490
O	1.837916	-1.592927	2.342748
N	1.948145	-0.582595	0.311748
N	1.725092	-2.909040	0.497825
N	0.763393	-4.652864	-0.437547
C	1.875411	0.805130	0.860579
C	2.308387	-0.551731	-1.130177
C	2.886345	0.862122	-1.174686
C	0.470235	1.091345	1.385146
C	2.974672	1.096087	1.878473
C	3.372728	-1.555499	-1.547072
C	1.085976	-0.633489	-2.040448
C	0.208309	2.552852	1.727618
C	1.848152	-1.633514	1.130270
C	-1.250200	2.795503	2.133628
C	-2.220366	2.447551	1.039137
C	2.573575	-3.970237	0.694771
C	0.641768	-3.384421	-0.173130
C	-2.989692	1.289151	1.093319
C	-2.330587	3.254342	-0.091849
C	1.970459	-5.027549	0.087018
C	-3.838953	0.933714	0.054455
C	-3.172599	2.918293	-1.140252
C	-3.920001	1.753314	-1.058337
H	3.940855	0.866448	-0.868142
H	2.820348	1.308831	-2.166844
H	0.285226	0.476865	2.268627
H	-0.238886	0.763783	0.620141
H	3.031945	2.172668	2.043921
H	3.952288	0.764609	1.524243
H	2.786549	0.621381	2.837560
H	2.980503	-2.556892	-1.713213
H	4.187598	-1.613014	-0.824406
H	3.801253	-1.225486	-2.495560
H	1.385487	-0.436263	-3.070924
H	0.626122	-1.619108	-2.029006
H	0.325291	0.099489	-1.770384
H	0.848251	2.872793	2.553662
H	0.451898	3.193497	0.876590
H	-1.364267	3.847529	2.406882
H	-1.481702	2.214996	3.030320
H	3.514456	-3.869608	1.209609
H	-0.212789	-2.765959	-0.397780
H	-2.926995	0.641724	1.960001
H	-1.748015	4.165500	-0.163449
H	2.341385	-6.036924	0.000375
H	-4.424725	0.026288	0.117172
H	-3.242974	3.558964	-2.009203

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	1.735081
O2	C7	1.407459
O2	C9	1.404169
O3	C15	1.213200
N4	C7	1.494084
N4	C8	1.486565
N4	C15	1.335817
N5	C15	1.429020
N5	C18	1.372898
N5	C19	1.360058
N6	C22	1.368417
N6	C19	1.301406
C7	C10	1.526961
C7	C11	1.526152
C8	C9	1.528070
C8	C13	1.526292
C8	C12	1.521241
C9	H26	1.098171
C9	H27	1.090083
C10	C14	1.523777
C10	H29	1.093335
C10	H28	1.091949
C11	H31	1.091371
C11	H30	1.090724
C11	H32	1.086547
C12	H35	1.091866
C12	H34	1.090673
C12	H33	1.088224
C13	H36	1.091094
C13	H38	1.090336
C13	H37	1.087677
C14	C16	1.533288
C14	H39	1.092811
C14	H40	1.092708
C16	C17	1.503397
C16	H42	1.092995
C16	H41	1.092903
C17	C21	1.393625
C17	C20	1.391650
C18	C22	1.360522
C18	H43	1.077238
C19	H44	1.078532
C20	C23	1.388099
C20	H45	1.083619
C21	C24	1.386024
C21	H46	1.083848
C22	H47	1.078856
C23	C25	1.384420
C23	H48	1.081889
C24	C25	1.386541
C24	H49	1.081891

Solvation input


CPCM Dielectric	-0.03097869Eh
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	-1513.52198087	Eh
Nuclear Repulsion	2422.54624952	Eh
Electronic Energy	-3936.06823039	Eh
One Electron Energy	-6882.15990362	Eh
Two Electron Energy	2946.09167323	Eh
Potential Energy	-3021.67242016	Eh
Kinetic Energy	1508.15043929	Eh
Virial Ratio	2.00356167
Dispersion correction	-0.028737700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.03754	-25.08318	1.95436
y	5.15306	-3.33336	1.81970
z	6.73956	-7.11054	-0.37098
μ [Debye]			6.85270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52198087	Eh
Final Single Point Energy	-1513.55071857
CPCM Dielectric	-0.03097869	Eh
Nuclear Repulsion	2422.54624952	Eh
Dispersion correction	-0.028737700	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License