Pyriproxyfen_CONF310_water

Title:	Pyriproxyfen_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349048
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_CONF310_water
O	2.348452	1.699185	0.442123
O	3.573237	-0.810275	0.056700
O	-3.128904	2.294527	0.615999
N	2.229059	-2.654982	-0.266247
C	2.962378	-0.136336	-1.048118
C	3.063337	1.344022	-0.727858
C	3.683934	-0.456851	-2.340968
C	0.995987	1.804589	0.397586
C	0.356070	1.987098	1.621907
C	0.234686	1.766062	-0.767421
C	-1.771069	2.091285	0.517629
C	3.208062	-2.058115	0.379479
C	-1.019946	2.122643	1.683428
C	-1.143355	1.920273	-0.704660
C	-3.990364	1.448672	-0.031328
C	3.916149	-2.655806	1.428506
C	-3.702681	0.108587	-0.264412
C	-5.213649	1.984375	-0.415279
C	3.559775	-3.932311	1.800003
C	1.896050	-3.891825	0.109701
C	2.520913	-4.576230	1.129307
C	-4.649643	-0.687591	-0.893937
C	-6.153051	1.173111	-1.033787
C	-5.875119	-0.164455	-1.282839
H	1.915648	-0.436349	-1.129776
H	4.103073	1.608990	-0.527522
H	2.747629	1.933120	-1.593125
H	4.720719	-0.118807	-2.313124
H	3.677831	-1.527408	-2.541887
H	3.188468	0.037017	-3.177028
H	0.941880	2.017879	2.531948
H	0.686097	1.626418	-1.739571
H	-1.507105	2.259824	2.640483
H	-1.717452	1.901561	-1.622419
H	4.715136	-2.120814	1.923730
H	-2.756212	-0.320026	0.038701
H	-5.426125	3.029155	-0.226324
H	4.085143	-4.427115	2.606096
H	1.084971	-4.351629	-0.442338
H	2.212476	-5.578159	1.390970
H	-4.422180	-1.729659	-1.077001
H	-7.104591	1.595013	-1.329824
H	-6.606546	-0.793031	-1.772580

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	1.357297
O1	C6	1.416353
O2	C5	1.431071
O2	C12	1.339643
O3	C11	1.376481
O3	C15	1.369896
N4	C12	1.315925
N4	C20	1.334920
C5	C6	1.517965
C5	H25	1.091934
C5	C7	1.514871
C6	H26	1.091510
C6	H27	1.093341
C7	H29	1.089265
C7	H30	1.090132
C7	H28	1.090858
C8	C10	1.392230
C8	C9	1.393472
C9	H31	1.082726
C9	C13	1.384044
C10	C14	1.388062
C10	H32	1.080901
C11	C14	1.384652
C11	C13	1.387176
C12	C16	1.399671
C13	H33	1.082634
C14	H34	1.082691
C15	C17	1.390294
C15	C18	1.389540
C16	C19	1.376400
C16	H35	1.081593
C17	H36	1.082308
C17	C22	1.388142
C18	H37	1.082781
C18	C23	1.386787
C19	H38	1.081956
C19	C21	1.394166
C20	H39	1.083520
C20	C21	1.377846
C21	H40	1.080492
C22	C24	1.388059
C22	H41	1.082200
C23	C24	1.388653
C23	H42	1.082159
C24	H43	1.081637

Solvation input


CPCM Dielectric	-0.03002387Eh
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	-1054.06771488	Eh
Nuclear Repulsion	1892.66053909	Eh
Electronic Energy	-2946.72825398	Eh
One Electron Energy	-5192.67261003	Eh
Two Electron Energy	2245.94435605	Eh
Potential Energy	-2103.53817187	Eh
Kinetic Energy	1049.47045699	Eh
Virial Ratio	2.00438055
Dispersion correction	-0.018172279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59313	-3.96592	0.62721
y	-4.94976	3.97809	-0.97167
z	-7.84858	7.01202	-0.83656
μ [Debye]			3.62807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06771488	Eh
Final Single Point Energy	-1054.08588716
CPCM Dielectric	-0.03002387	Eh
Nuclear Repulsion	1892.66053909	Eh
Dispersion correction	-0.018172279	Eh

Report data

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