Pyriproxyfen_CONF303_water

Title:	Pyriproxyfen_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349052
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_CONF303_water
O	2.301095	1.676891	0.421536
O	3.609690	-0.817068	0.170532
O	-3.168733	2.369637	0.406862
N	2.316075	-2.706142	-0.089787
C	2.989298	-0.207563	-0.968852
C	3.049526	1.286695	-0.717084
C	3.725946	-0.570260	-2.242611
C	0.952104	1.795312	0.332146
C	0.218188	1.677703	-0.845567
C	0.283848	2.077679	1.522007
C	-1.813532	2.131334	0.358251
C	3.275332	-2.061545	0.539010
C	-1.158805	1.856169	-0.830584
C	-1.090952	2.237220	1.537228
C	-4.036494	1.492550	-0.188196
C	3.990606	-2.603003	1.613914
C	-5.240777	2.020914	-0.636374
C	-3.774256	0.132635	-0.309159
C	3.661893	-3.873956	2.029649
C	2.010365	-3.936353	0.328360
C	2.643928	-4.567599	1.376574
C	-6.185394	1.182684	-1.209910
C	-4.726208	-0.691330	-0.894447
C	-5.931833	-0.175398	-1.349421
H	1.950457	-0.536629	-1.041100
H	4.077715	1.589584	-0.511608
H	2.734030	1.826440	-1.613987
H	4.757017	-0.212672	-2.223863
H	3.739475	-1.648363	-2.399287
H	3.226025	-0.120377	-3.100883
H	0.688966	1.457968	-1.793583
H	0.845502	2.169202	2.443106
H	-1.708310	1.775639	-1.760130
H	-1.598180	2.452697	2.469023
H	4.773884	-2.034724	2.097248
H	-5.436667	3.080790	-0.533177
H	-2.844687	-0.291227	0.047812
H	4.192893	-4.325861	2.857241
H	1.215438	-4.435967	-0.212582
H	2.357425	-5.566474	1.672918
H	-7.121489	1.599714	-1.557485
H	-4.518253	-1.749129	-0.989811
H	-6.666647	-0.824970	-1.805649

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	1.357126
O1	C6	1.417342
O2	C5	1.433380
O2	C12	1.340259
O3	C11	1.376852
O3	C15	1.369812
N4	C12	1.315699
N4	C20	1.334813
C5	C6	1.516516
C5	H25	1.092106
C5	C7	1.515474
C6	H26	1.091391
C6	H27	1.093297
C7	H29	1.089512
C7	H30	1.090388
C7	H28	1.091480
C8	C9	1.392649
C8	C10	1.393580
C9	C13	1.388591
C9	H31	1.081041
C10	H32	1.082707
C10	C14	1.384110
C11	C13	1.384815
C11	C14	1.386838
C12	C16	1.400076
C13	H33	1.082819
C14	H34	1.082568
C15	C18	1.390241
C15	C17	1.389363
C16	C19	1.377029
C16	H35	1.081701
C17	H36	1.082756
C17	C22	1.387038
C18	H37	1.082213
C18	C23	1.388414
C19	H38	1.082168
C19	C21	1.394238
C20	H39	1.083578
C20	C21	1.377906
C21	H40	1.080581
C22	C24	1.388576
C22	H41	1.082126
C23	H42	1.082256
C23	C24	1.388063
C24	H43	1.081684

Solvation input


CPCM Dielectric	-0.03004295Eh
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	-1054.06765884	Eh
Nuclear Repulsion	1886.16733508	Eh
Electronic Energy	-2940.23499392	Eh
One Electron Energy	-5179.68025926	Eh
Two Electron Energy	2239.44526535	Eh
Potential Energy	-2103.52285367	Eh
Kinetic Energy	1049.45519483	Eh
Virial Ratio	2.00439510
Dispersion correction	-0.018070647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.70496	-4.04907	0.65589
y	-5.31207	4.29756	-1.01451
z	-7.45177	6.67653	-0.77524
μ [Debye]			3.64853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06765884	Eh
Final Single Point Energy	-1054.08572949
CPCM Dielectric	-0.03004295	Eh
Nuclear Repulsion	1886.16733508	Eh
Dispersion correction	-0.018070647	Eh

Report data

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