Pyriproxyfen_CONF287_water

Title:	Pyriproxyfen_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349057
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_CONF287_water
O	2.000799	1.431884	0.995073
O	3.589641	-0.867226	0.536353
O	-3.129157	2.389190	-0.780939
N	2.838039	-2.629489	-0.744826
C	3.325126	0.047716	-0.532557
C	3.117411	1.399741	0.124611
C	4.490701	0.110746	-1.500134
C	0.758555	1.630319	0.487425
C	-0.269223	1.748821	1.424622
C	0.458339	1.737511	-0.866132
C	-1.861591	2.087197	-0.335553
C	3.406899	-2.183288	0.354714
C	-1.569812	1.982992	1.019677
C	-0.853326	1.958373	-1.270900
C	-4.188923	1.611856	-0.400081
C	3.839368	-3.018804	1.390459
C	-4.062724	0.277333	-0.032593
C	-5.440054	2.216252	-0.439826
C	3.653659	-4.375343	1.242925
C	2.666402	-3.947148	-0.869992
C	3.052026	-4.863177	0.084170
C	-5.201459	-0.442853	0.304633
C	-6.567394	1.481204	-0.107346
C	-6.455579	0.149846	0.272292
H	2.422942	-0.262237	-1.063621
H	3.982114	1.643232	0.745103
H	3.047937	2.174534	-0.644035
H	5.398966	0.458588	-1.005905
H	4.693555	-0.862249	-1.944700
H	4.262181	0.800412	-2.312800
H	-0.040851	1.672145	2.480259
H	1.218202	1.652197	-1.630090
H	-2.349496	2.090213	1.763482
H	-1.078666	2.038825	-2.326583
H	4.304023	-2.603260	2.274216
H	-3.095716	-0.208169	-0.009899
H	-5.527044	3.254806	-0.732749
H	3.976563	-5.052709	2.022431
H	2.196241	-4.278108	-1.788514
H	2.890542	-5.920511	-0.069294
H	-5.099277	-1.480970	0.592353
H	-7.538312	1.957852	-0.140603
H	-7.336226	-0.419008	0.538279

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	1.416178
O1	C8	1.356559
O2	C5	1.431662
O2	C12	1.341047
O3	C11	1.377059
O3	C15	1.368358
N4	C12	1.315935
N4	C20	1.334673
C5	C6	1.517560
C5	C7	1.516161
C5	H25	1.091804
C6	H27	1.093594
C6	H26	1.091792
C7	H28	1.090964
C7	H29	1.088810
C7	H30	1.090086
C8	C10	1.390588
C8	C9	1.395962
C9	C13	1.382153
C9	H31	1.082775
C10	H32	1.080880
C10	C14	1.390353
C11	C13	1.390195
C11	C14	1.381328
C12	C16	1.399244
C13	H33	1.082889
C14	H34	1.082459
C15	C17	1.389937
C15	C18	1.390037
C16	C19	1.377117
C16	H35	1.081484
C17	C22	1.388923
C17	H36	1.082281
C18	H37	1.082574
C18	C23	1.386266
C19	H38	1.081999
C19	C21	1.393792
C20	H39	1.083637
C20	C21	1.377766
C21	H40	1.080548
C22	H41	1.082086
C22	C24	1.387500
C23	C24	1.388935
C23	H42	1.082119
C24	H43	1.081611

Solvation input


CPCM Dielectric	-0.02992261Eh
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	-1054.06778733	Eh
Nuclear Repulsion	1867.74617658	Eh
Electronic Energy	-2921.81396392	Eh
One Electron Energy	-5142.84638789	Eh
Two Electron Energy	2221.03242397	Eh
Potential Energy	-2103.53301170	Eh
Kinetic Energy	1049.46522437	Eh
Virial Ratio	2.00438563
Dispersion correction	-0.017845322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37758	-5.50772	0.86987
y	-3.23990	2.42644	-0.81346
z	-3.18388	3.01622	-0.16766
μ [Debye]			3.05703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06778733	Eh
Final Single Point Energy	-1054.08563266
CPCM Dielectric	-0.02992261	Eh
Nuclear Repulsion	1867.74617658	Eh
Dispersion correction	-0.017845322	Eh

Report data

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