oxpoconazole_CONF135_water

Title:	oxpoconazole_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435709
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF135_water
Cl	-5.974220	1.688924	-1.951630
O	2.927634	1.669110	0.065098
O	1.795372	-1.589261	2.332951
N	2.344817	-0.475809	0.433514
N	1.589098	-2.696704	0.363078
N	1.621620	-4.811439	-0.246389
C	2.574314	0.820360	1.131621
C	2.826880	-0.411083	-0.971474
C	3.626633	0.891131	-0.876909
C	1.311642	1.380234	1.782139
C	3.723783	0.737206	2.132478
C	3.749779	-1.554503	-1.368636
C	1.699526	-0.242938	-1.985354
C	0.077689	1.401308	0.892419
C	1.924155	-1.535606	1.125592
C	-1.136504	1.980990	1.619331
C	-2.364401	1.928573	0.757031
C	0.480062	-2.887822	-0.425440
C	2.226831	-3.892060	0.449972
C	-3.133756	0.769051	0.690205
C	-2.733720	3.009224	-0.038615
C	0.525207	-4.196625	-0.791658
C	-4.242336	0.684384	-0.138262
C	-3.839660	2.945568	-0.874333
C	-4.586032	1.779250	-0.915605
H	4.658506	0.699277	-0.559647
H	3.658330	1.424140	-1.826070
H	1.550637	2.397516	2.106052
H	1.100571	0.819746	2.693455
H	3.929871	1.734911	2.520838
H	4.637486	0.358888	1.672618
H	3.483535	0.095728	2.975558
H	4.460419	-1.796234	-0.577669
H	4.324092	-1.247051	-2.243964
H	3.212048	-2.458651	-1.648201
H	1.057903	0.603887	-1.744950
H	2.132631	-0.064732	-2.969972
H	1.078953	-1.131950	-2.067845
H	0.266284	1.988596	-0.009154
H	-0.169773	0.389551	0.559308
H	-0.929396	3.012673	1.913073
H	-1.308751	1.418609	2.540665
H	-0.247157	-2.115607	-0.610047
H	3.135024	-4.018398	1.018335
H	-2.868497	-0.087734	1.298102
H	-2.153138	3.923210	-0.007795
H	-0.179260	-4.728267	-1.410752
H	-4.829435	-0.223310	-0.172698
H	-4.113586	3.797359	-1.481892

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	1.734524
O2	C7	1.408078
O2	C9	1.407561
O3	C15	1.215393
N4	C15	1.333828
N4	C8	1.486797
N4	C7	1.489992
N5	C19	1.357619
N5	C15	1.428929
N5	C18	1.374135
N6	C19	1.302481
N6	C22	1.370196
C7	C10	1.526752
C7	C11	1.526404
C8	C13	1.525501
C8	C12	1.522133
C8	C9	1.531114
C9	H27	1.089041
C9	H26	1.096460
C10	H28	1.094030
C10	C14	1.521409
C10	H29	1.090502
C11	H30	1.090280
C11	H31	1.090619
C11	H32	1.086277
C12	H34	1.091128
C12	H33	1.090446
C12	H35	1.088483
C13	H37	1.090326
C13	H36	1.089306
C13	H38	1.087317
C14	H39	1.092387
C14	C16	1.529280
C14	H40	1.093550
C16	H42	1.093068
C16	H41	1.092496
C16	C17	1.501346
C17	C21	1.391853
C17	C20	1.393149
C18	C22	1.359823
C18	H43	1.076682
C19	H44	1.078801
C20	H45	1.083504
C20	C23	1.386534
C21	C24	1.387653
C21	H46	1.083234
C22	H47	1.078051
C23	H48	1.081563
C23	C25	1.386045
C24	H49	1.081532
C24	C25	1.385306

Solvation input


CPCM Dielectric	-0.03705265Eh
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	-1513.51285771	Eh
Nuclear Repulsion	2399.91505138	Eh
Electronic Energy	-3913.42790908	Eh
One Electron Energy	-6836.51549999	Eh
Two Electron Energy	2923.08759090	Eh
Potential Energy	-3021.68423781	Eh
Kinetic Energy	1508.17138010	Eh
Virial Ratio	2.00354169
Dispersion correction	-0.028877996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.39297	-30.66227	1.73071
y	2.33437	-0.36119	1.97318
z	4.19742	-5.00108	-0.80365
μ [Debye]			6.97705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51285771	Eh
Final Single Point Energy	-1513.5417357
CPCM Dielectric	-0.03705265	Eh
Nuclear Repulsion	2399.91505138	Eh
Dispersion correction	-0.028877996	Eh

Report data

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