oxpoconazole_CONF85_water

Title:	oxpoconazole_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211808
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_CONF85_water
Cl	-5.559667	2.549528	-2.327810
O	2.834871	1.406637	0.928009
O	1.788035	-2.031693	-1.661522
N	2.534220	-0.584613	-0.080652
N	1.326701	-2.517347	0.503121
N	-0.234156	-3.686697	1.524878
C	2.451659	0.090345	1.254001
C	3.232578	0.287311	-1.058347
C	3.799063	1.327613	-0.096421
C	1.048506	0.162528	1.850340
C	3.438651	-0.488484	2.263327
C	4.355389	-0.425054	-1.795709
C	2.259149	0.954118	-2.027967
C	-0.039337	0.685056	0.924527
C	1.904283	-1.683527	-0.503089
C	-1.410367	0.663340	1.602184
C	-2.485088	1.130934	0.664574
C	1.973302	-3.290278	1.436379
C	0.003397	-2.813658	0.588618
C	-3.231488	0.221594	-0.079096
C	-2.715432	2.490229	0.465307
C	0.990530	-3.998172	2.054905
C	-4.179744	0.645679	-0.998937
C	-3.657575	2.935370	-0.449367
C	-4.381823	2.004352	-1.177668
H	4.778567	1.024263	0.292306
H	3.906981	2.307926	-0.559114
H	1.125349	0.819841	2.721424
H	0.768808	-0.810609	2.256694
H	3.526687	0.199448	3.104585
H	4.430582	-0.633310	1.836035
H	3.103617	-1.441145	2.664069
H	4.990624	-0.984805	-1.108664
H	4.980963	0.318485	-2.292411
H	3.987144	-1.104455	-2.560824
H	2.807619	1.653433	-2.660316
H	1.769484	0.235712	-2.680871
H	1.490253	1.518702	-1.499863
H	0.189761	1.706032	0.611699
H	-0.097620	0.095625	0.005267
H	-1.385611	1.296835	2.492392
H	-1.632220	-0.351025	1.945873
H	3.044559	-3.303815	1.538157
H	-0.732771	-2.359672	-0.056453
H	-3.077587	-0.842069	0.059287
H	-2.151268	3.220348	1.033174
H	1.102364	-4.723166	2.844742
H	-4.750414	-0.077084	-1.566082
H	-3.822645	3.994899	-0.590206

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	1.734174
O2	C7	1.409165
O2	C9	1.409031
O3	C15	1.215196
N4	C7	1.497893
N4	C8	1.484535
N4	C15	1.335247
N5	C15	1.428746
N5	C18	1.373494
N5	C19	1.358765
N6	C22	1.370329
N6	C19	1.302003
C7	C10	1.526325
C7	C11	1.525757
C8	C13	1.527206
C8	C9	1.525921
C8	C12	1.520484
C9	H26	1.096612
C9	H27	1.089378
C10	C14	1.521042
C10	H28	1.093962
C10	H29	1.091032
C11	H30	1.090282
C11	H31	1.089716
C11	H32	1.086464
C12	H34	1.091286
C12	H33	1.090356
C12	H35	1.087470
C13	H36	1.090746
C13	H38	1.090344
C13	H37	1.087273
C14	C16	1.529514
C14	H40	1.093556
C14	H39	1.092126
C16	C17	1.500927
C16	H42	1.093745
C16	H41	1.092886
C17	C21	1.393000
C17	C20	1.391782
C18	C22	1.359974
C18	H43	1.076166
C19	H44	1.078964
C20	C23	1.387496
C20	H45	1.083612
C21	C24	1.386511
C21	H46	1.083433
C22	H47	1.077945
C23	C25	1.385198
C23	H48	1.081529
C24	C25	1.386273
C24	H49	1.081520

Solvation input


CPCM Dielectric	-0.03680126Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51259465	Eh
Nuclear Repulsion	2425.43177528	Eh
Electronic Energy	-3938.94436993	Eh
One Electron Energy	-6887.82648290	Eh
Two Electron Energy	2948.88211297	Eh
Potential Energy	-3021.68038091	Eh
Kinetic Energy	1508.16778626	Eh
Virial Ratio	2.00354391
Dispersion correction	-0.029916336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.35380	-31.35787	2.99593
y	-1.69247	3.12660	1.43413
z	10.47271	-9.22080	1.25192
μ [Debye]			9.02235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51259465	Eh
Final Single Point Energy	-1513.54251099
CPCM Dielectric	-0.03680126	Eh
Nuclear Repulsion	2425.43177528	Eh
Dispersion correction	-0.029916336	Eh

Report data

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