Pyriproxyfen_CONF111_water

Title:	Pyriproxyfen_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349092
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF111_water
O	2.182780	1.704312	-1.189079
O	3.065097	-0.200029	0.894478
O	-2.751715	-0.128701	0.457883
N	3.689130	-2.158040	-0.146748
C	3.949651	0.560228	0.064043
C	3.316679	0.857575	-1.286908
C	4.297270	1.810359	0.844283
C	0.986521	1.188690	-0.792790
C	0.532037	-0.080131	-1.133047
C	0.165133	2.031700	-0.047862
C	-1.534100	0.343753	0.019108
C	2.909293	-1.517170	0.697432
C	-0.728227	-0.497739	-0.726545
C	-1.090119	1.614335	0.358217
C	-3.886368	0.576652	0.156370
C	1.900084	-2.140182	1.439924
C	-4.001123	1.372710	-0.977312
C	-4.959539	0.429989	1.026999
C	1.727526	-3.496487	1.277411
C	3.504638	-3.471786	-0.293997
C	2.548073	-4.190541	0.389412
C	-5.199058	2.028948	-1.225874
C	-6.151502	1.086270	0.760316
C	-6.277630	1.892418	-0.363534
H	4.862051	-0.007998	-0.132903
H	4.045545	1.404224	-1.886679
H	3.092890	-0.063043	-1.829691
H	4.812345	1.556531	1.770445
H	4.966550	2.437080	0.256513
H	3.416685	2.400811	1.096633
H	1.134624	-0.758591	-1.721339
H	0.516872	3.019589	0.221401
H	-1.077072	-1.487055	-0.993399
H	-1.713263	2.277874	0.945041
H	1.280592	-1.564433	2.114390
H	-3.173897	1.484167	-1.666333
H	-4.858453	-0.194483	1.905799
H	0.957489	-4.013783	1.834216
H	4.162958	-3.965338	-0.999081
H	2.441960	-5.254341	0.232232
H	-5.285361	2.649529	-2.108184
H	-6.983640	0.970334	1.442385
H	-7.206818	2.408263	-0.565005

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.361597
O1	C6	1.418542
O2	C5	1.431799
O2	C12	1.340881
O3	C15	1.369624
O3	C11	1.377796
N4	C20	1.334784
N4	C12	1.315865
C5	C7	1.514081
C5	C6	1.521229
C5	H25	1.092768
C6	H26	1.090778
C6	H27	1.091894
C7	H28	1.089728
C7	H30	1.089837
C7	H29	1.089123
C8	C10	1.392933
C8	C9	1.390049
C9	C13	1.388490
C9	H31	1.081437
C10	H32	1.082658
C10	C14	1.383745
C11	C13	1.383307
C11	C14	1.387982
C12	C16	1.399264
C13	H33	1.082428
C14	H34	1.083030
C15	C18	1.389677
C15	C17	1.390004
C16	H35	1.081740
C16	C19	1.376862
C17	C22	1.388337
C17	H36	1.082347
C18	C23	1.386579
C18	H37	1.082808
C19	C21	1.394113
C19	H38	1.081935
C20	C21	1.377924
C20	H39	1.083569
C21	H40	1.080572
C22	C24	1.387656
C22	H41	1.082146
C23	C24	1.388820
C23	H42	1.082180
C24	H43	1.081701

Solvation input


CPCM Dielectric	-0.02719599Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06501018	Eh
Nuclear Repulsion	1950.39274503	Eh
Electronic Energy	-3004.45775522	Eh
One Electron Energy	-5308.31476130	Eh
Two Electron Energy	2303.85700608	Eh
Potential Energy	-2103.54530778	Eh
Kinetic Energy	1049.48029760	Eh
Virial Ratio	2.00436856
Dispersion correction	-0.021178443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05653	-4.71442	0.34211
y	3.10908	-3.57123	-0.46215
z	-0.22710	0.02007	-0.20703
μ [Debye]			1.55338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06501018	Eh
Final Single Point Energy	-1054.08618863
CPCM Dielectric	-0.02719599	Eh
Nuclear Repulsion	1950.39274503	Eh
Dispersion correction	-0.021178443	Eh

Report data

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