Pyriproxyfen_CONF3_water

Title:	Pyriproxyfen_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349055
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_CONF3_water
O	2.661635	1.575052	-1.141824
O	3.421623	-0.901518	0.672695
O	-2.504524	1.638629	0.774626
N	1.777428	-1.508484	-0.826762
C	4.178721	-0.212600	-0.330340
C	3.825680	1.269587	-0.392903
C	5.635154	-0.371440	0.063409
C	1.425537	1.582546	-0.589859
C	0.377335	1.814279	-1.482425
C	1.140031	1.386373	0.755716
C	-1.212339	1.594396	0.295687
C	2.247653	-1.488617	0.400165
C	-0.932835	1.827828	-1.044922
C	-0.180918	1.374695	1.188511
C	-3.434035	0.760130	0.288591
C	1.581357	-2.057839	1.491765
C	-3.104153	-0.407706	-0.389062
C	-4.765849	1.077318	0.534948
C	0.351043	-2.632212	1.265194
C	0.579995	-2.061302	-1.026645
C	-0.176328	-2.631873	-0.025024
C	-4.118967	-1.251478	-0.822455
C	-5.765899	0.221052	0.101550
C	-5.450919	-0.946519	-0.582844
H	4.012513	-0.668327	-1.308141
H	3.794723	1.702007	0.611815
H	4.632723	1.772445	-0.927245
H	5.904397	-1.425035	0.130596
H	6.278533	0.087588	-0.686152
H	5.847350	0.100716	1.024404
H	0.596230	1.982345	-2.529455
H	1.918020	1.216100	1.486461
H	-1.732016	2.014943	-1.751231
H	-0.397002	1.199987	2.234824
H	2.019882	-2.026571	2.480023
H	-2.072457	-0.672697	-0.579430
H	-5.013110	1.988762	1.064918
H	-0.200111	-3.072725	2.085599
H	0.214103	-2.045295	-2.046616
H	-1.143201	-3.063322	-0.242257
H	-3.855608	-2.159790	-1.349146
H	-6.799853	0.474115	0.296900
H	-6.234683	-1.609356	-0.924007

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	1.417460
O1	C8	1.353758
O2	C12	1.340583
O2	C5	1.433138
O3	C15	1.368204
O3	C11	1.378797
N4	C20	1.333944
N4	C12	1.314099
C5	H25	1.091516
C5	C7	1.517058
C5	C6	1.524936
C6	H26	1.094259
C6	H27	1.090736
C7	H29	1.089259
C7	H28	1.089527
C7	H30	1.091545
C8	C9	1.396102
C8	C10	1.389449
C9	H31	1.082789
C9	C13	1.381354
C10	H32	1.080855
C10	C14	1.390091
C11	C13	1.389189
C11	C14	1.381750
C12	C16	1.399841
C13	H33	1.082855
C14	H34	1.082583
C15	C18	1.391053
C15	C17	1.389920
C16	C19	1.376558
C16	H35	1.081636
C17	H36	1.082061
C17	C22	1.389111
C18	C23	1.386047
C18	H37	1.082930
C19	H38	1.082075
C19	C21	1.393837
C20	H39	1.083732
C20	C21	1.378702
C21	H40	1.080825
C22	H41	1.082493
C22	C24	1.387267
C23	H42	1.082249
C23	C24	1.389543
C24	H43	1.081680

Solvation input


CPCM Dielectric	-0.02907091Eh
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	-1054.06315078	Eh
Nuclear Repulsion	2025.15442248	Eh
Electronic Energy	-3079.21757326	Eh
One Electron Energy	-5457.87133720	Eh
Two Electron Energy	2378.65376394	Eh
Potential Energy	-2103.53680288	Eh
Kinetic Energy	1049.47365209	Eh
Virial Ratio	2.00437314
Dispersion correction	-0.023927197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.55840	-6.92168	0.63672
y	-3.79438	3.09564	-0.69875
z	-0.24545	0.58395	0.33850
μ [Debye]			2.55225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06315078	Eh
Final Single Point Energy	-1054.08707798
CPCM Dielectric	-0.02907091	Eh
Nuclear Repulsion	2025.15442248	Eh
Dispersion correction	-0.023927197	Eh

Report data

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