Pyriproxyfen_CONF204_water

Title:	Pyriproxyfen_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349074
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_CONF204_water
O	1.290607	0.559257	-0.587737
O	4.494931	-0.403677	0.767349
O	-4.171820	0.093948	-0.049568
N	4.266214	-2.357005	-0.436083
C	3.592890	0.268722	-0.114183
C	2.171540	-0.033805	0.347745
C	3.933928	1.741759	-0.041116
C	-0.042606	0.435695	-0.386817
C	-0.615830	-0.235209	0.687217
C	-0.868555	1.026927	-1.343915
C	-2.810748	0.269644	-0.158779
C	4.806365	-1.694692	0.563527
C	-2.000030	-0.307442	0.800136
C	-2.243286	0.940331	-1.236872
C	-5.010382	1.171631	-0.152129
C	5.723671	-2.258015	1.457417
C	-6.293735	0.914694	-0.620050
C	-4.642508	2.456299	0.230046
C	6.071933	-3.577576	1.272475
C	4.617443	-3.634397	-0.601007
C	5.508738	-4.293510	0.216990
C	-7.211780	1.950248	-0.705207
C	-5.570793	3.484063	0.129922
C	-6.855175	3.240713	-0.336497
H	3.729457	-0.094473	-1.135441
H	2.005418	-1.114612	0.394947
H	2.013411	0.379984	1.350513
H	4.966936	1.914488	-0.342924
H	3.298003	2.314452	-0.714080
H	3.797580	2.133184	0.968456
H	-0.011247	-0.705977	1.450195
H	-0.425855	1.547991	-2.183406
H	-2.440931	-0.830144	1.639419
H	-2.867891	1.392934	-1.996961
H	6.139239	-1.666395	2.261937
H	-6.568651	-0.091363	-0.911237
H	-3.648708	2.662380	0.606324
H	6.778230	-4.049665	1.942563
H	4.151390	-4.149145	-1.432762
H	5.756405	-5.330270	0.039625
H	-8.209903	1.745098	-1.069679
H	-5.282434	4.484234	0.425912
H	-7.571536	4.047908	-0.410311

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	C6	1.415236
O1	C8	1.353918
O2	C5	1.429299
O2	C12	1.343598
O3	C15	1.369345
O3	C11	1.376704
N4	C12	1.315158
N4	C20	1.335025
C5	C7	1.513765
C5	H25	1.092488
C5	C6	1.524840
C6	H26	1.094517
C6	H27	1.096253
C7	H30	1.091348
C7	H28	1.089967
C7	H29	1.088696
C8	C10	1.395630
C8	C9	1.390053
C9	H31	1.081332
C9	C13	1.390675
C10	C14	1.381609
C10	H32	1.082699
C11	C13	1.381959
C11	C14	1.390726
C12	C16	1.399222
C13	H33	1.082593
C14	H34	1.082920
C15	C18	1.389878
C15	C17	1.389950
C16	H35	1.081648
C16	C19	1.377219
C17	H36	1.082829
C17	C22	1.386517
C18	H37	1.082448
C18	C23	1.388538
C19	H38	1.082008
C19	C21	1.394202
C20	C21	1.377663
C20	H39	1.083507
C21	H40	1.080587
C22	C24	1.388674
C22	H41	1.082209
C23	C24	1.387949
C23	H42	1.082175
C24	H43	1.081751

Solvation input


CPCM Dielectric	-0.02591395Eh
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	-1054.06754494	Eh
Nuclear Repulsion	1816.85158502	Eh
Electronic Energy	-2870.91912996	Eh
One Electron Energy	-5040.76942528	Eh
Two Electron Energy	2169.85029532	Eh
Potential Energy	-2103.52013076	Eh
Kinetic Energy	1049.45258582	Eh
Virial Ratio	2.00439749
Dispersion correction	-0.017228773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40538	-4.47482	0.93056
y	4.40773	-4.59426	-0.18653
z	0.99658	-0.40523	0.59134
μ [Debye]			2.84229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06754494	Eh
Final Single Point Energy	-1054.08477372
CPCM Dielectric	-0.02591395	Eh
Nuclear Repulsion	1816.85158502	Eh
Dispersion correction	-0.017228773	Eh

Report data

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