oxpoconazole_CONF156_water

Title:	oxpoconazole_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211931
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_CONF156_water
Cl	-4.690853	1.040488	-2.768471
O	2.487004	1.584417	0.262543
O	1.761371	-2.463638	-1.371111
N	2.306953	-0.623201	-0.159160
N	0.930685	-2.307121	0.731995
N	0.418138	-3.280714	2.637815
C	2.012282	0.415395	0.886595
C	3.170709	-0.049815	-1.221644
C	3.606085	1.230101	-0.516377
C	0.515691	0.595826	1.134338
C	2.790908	0.169827	2.174973
C	4.376722	-0.915359	-1.548891
C	2.369192	0.298662	-2.474799
C	0.138642	1.918976	1.792463
C	1.701513	-1.796909	-0.356909
C	-1.350233	1.952524	2.157074
C	-2.236331	1.736009	0.963204
C	-0.418085	-2.562646	0.683111
C	1.383108	-2.772948	1.924467
C	-2.411561	2.747756	0.021444
C	-2.847407	0.507574	0.727870
C	-0.713244	-3.143103	1.876218
C	-3.164717	2.545446	-1.124459
C	-3.605464	0.283685	-0.413079
C	-3.754243	1.308056	-1.333060
H	4.497264	1.066632	0.102147
H	3.821724	2.037581	-1.215190
H	0.154976	-0.211322	1.772968
H	-0.010437	0.504494	0.180427
H	3.831863	-0.090572	1.984437
H	2.351559	-0.624387	2.773168
H	2.778824	1.073014	2.785014
H	4.114442	-1.797632	-2.127753
H	4.897387	-1.233347	-0.645071
H	5.079420	-0.330644	-2.145050
H	3.013975	0.827046	-3.178247
H	1.987144	-0.584771	-2.979975
H	1.527405	0.951801	-2.240687
H	0.713806	2.076033	2.707843
H	0.365232	2.755980	1.129581
H	-1.574916	2.917482	2.616737
H	-1.555621	1.189939	2.912119
H	-1.028729	-2.285628	-0.159674
H	2.427835	-2.757866	2.190368
H	-1.950880	3.715761	0.179069
H	-2.727473	-0.299264	1.441152
H	-1.679168	-3.468789	2.226887
H	-3.289001	3.344135	-1.843010
H	-4.069309	-0.679271	-0.578470

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	1.734715
O2	C9	1.408758
O2	C7	1.407627
O3	C15	1.215202
N4	C7	1.503036
N4	C8	1.484493
N4	C15	1.335385
N5	C15	1.428357
N5	C18	1.373631
N5	C19	1.357818
N6	C22	1.370763
N6	C19	1.303019
C7	C10	1.527651
C7	C11	1.525280
C8	C13	1.527830
C8	C9	1.524841
C8	C12	1.520107
C9	H26	1.097039
C9	H27	1.089433
C10	C14	1.525130
C10	H29	1.093206
C10	H28	1.090620
C11	H32	1.089974
C11	H30	1.089816
C11	H31	1.087033
C12	H35	1.091367
C12	H34	1.090458
C12	H33	1.087326
C13	H38	1.090873
C13	H36	1.090768
C13	H37	1.087022
C14	C16	1.533237
C14	H39	1.092429
C14	H40	1.091481
C16	C17	1.502456
C16	H42	1.092618
C16	H41	1.092207
C17	C20	1.393287
C17	C21	1.392066
C18	C22	1.359247
C18	H43	1.076992
C19	H44	1.078140
C20	C23	1.386098
C20	H45	1.083562
C21	C24	1.387999
C21	H46	1.083579
C22	H47	1.077984
C23	C25	1.386430
C23	H48	1.081511
C24	C25	1.384860
C24	H49	1.081569

Solvation input


CPCM Dielectric	-0.03655866Eh
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	-1513.51004004	Eh
Nuclear Repulsion	2468.96583788	Eh
Electronic Energy	-3982.47587791	Eh
One Electron Energy	-6974.85265916	Eh
Two Electron Energy	2992.37678125	Eh
Potential Energy	-3021.67737477	Eh
Kinetic Energy	1508.16733474	Eh
Virial Ratio	2.00354251
Dispersion correction	-0.030260386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.85538	-27.10303	1.75235
y	6.28915	-4.05512	2.23403
z	11.04045	-10.46433	0.57613
μ [Debye]			7.36401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51004004	Eh
Final Single Point Energy	-1513.54030042
CPCM Dielectric	-0.03655866	Eh
Nuclear Repulsion	2468.96583788	Eh
Dispersion correction	-0.030260386	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License