Pyriproxyfen_CONF63_water

Title:	Pyriproxyfen_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348998
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_CONF63_water
O	2.314105	1.457668	0.605215
O	4.074229	-0.504489	-0.304752
O	-2.882668	-0.362665	0.413059
N	2.167889	-1.797797	-0.286753
C	3.520895	0.405791	-1.263609
C	3.115835	1.685007	-0.540023
C	4.577937	0.703712	-2.303581
C	1.026429	1.050710	0.471978
C	0.322669	1.027705	-0.727733
C	0.397935	0.628053	1.640611
C	-1.604955	0.151295	0.410242
C	3.254910	-1.372865	0.320780
C	-0.985683	0.566121	-0.757795
C	-0.914677	0.189861	1.612362
C	-3.887780	0.322982	-0.217088
C	3.645281	-1.809987	1.588525
C	-4.925530	-0.436072	-0.743532
C	-3.916772	1.710418	-0.300178
C	2.823089	-2.704865	2.241097
C	1.372689	-2.644062	0.365398
C	1.645498	-3.126862	1.628980
C	-5.994765	0.198046	-1.358792
C	-4.988515	2.329541	-0.928707
C	-6.029804	1.582327	-1.461897
H	2.659742	-0.053846	-1.748548
H	4.006906	2.189288	-0.162553
H	2.632146	2.367659	-1.245821
H	5.474591	1.135149	-1.856433
H	4.858600	-0.199523	-2.844282
H	4.189873	1.416453	-3.031336
H	0.773821	1.344311	-1.658043
H	0.941128	0.640456	2.577069
H	-1.510375	0.533209	-1.704336
H	-1.395810	-0.134040	2.526451
H	4.558258	-1.447327	2.041146
H	-4.895497	-1.515870	-0.670120
H	-3.119371	2.311070	0.117945
H	3.088841	-3.060338	3.228061
H	0.472050	-2.947914	-0.155642
H	0.967081	-3.812531	2.115995
H	-6.800160	-0.398664	-1.766770
H	-5.006428	3.409509	-0.995509
H	-6.860317	2.073475	-1.950801

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	1.416342
O1	C8	1.357010
O2	C12	1.347832
O2	C5	1.433246
O3	C11	1.377212
O3	C15	1.370200
N4	C12	1.315780
N4	C20	1.331844
C5	H25	1.089962
C5	C7	1.512493
C5	C6	1.524482
C6	H27	1.094587
C6	H26	1.091233
C7	H29	1.089478
C7	H30	1.090055
C7	H28	1.090902
C8	C9	1.391084
C8	C10	1.392604
C9	C13	1.387713
C9	H31	1.081321
C10	H32	1.082666
C10	C14	1.384110
C11	C14	1.386746
C11	C13	1.385601
C12	C16	1.396654
C13	H33	1.082739
C14	H34	1.082571
C15	C17	1.389328
C15	C18	1.390224
C16	H35	1.081626
C16	C19	1.379368
C17	H36	1.082707
C17	C22	1.387052
C18	H37	1.082339
C18	C23	1.388162
C19	C21	1.392655
C19	H38	1.082166
C20	C21	1.379913
C20	H39	1.083955
C21	H40	1.080544
C22	H41	1.082206
C22	C24	1.388558
C23	H42	1.082180
C23	C24	1.388129
C24	H43	1.081668

Solvation input


CPCM Dielectric	-0.03009519Eh
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	-1054.06477140	Eh
Nuclear Repulsion	1976.18602925	Eh
Electronic Energy	-3030.25080065	Eh
One Electron Energy	-5360.20462005	Eh
Two Electron Energy	2329.95381940	Eh
Potential Energy	-2103.53800952	Eh
Kinetic Energy	1049.47323813	Eh
Virial Ratio	2.00437508
Dispersion correction	-0.021976484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.73744	-4.50672	0.23072
y	3.96536	-3.40654	0.55882
z	-6.52348	6.07327	-0.45020
μ [Debye]			1.91596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0647714	Eh
Final Single Point Energy	-1054.08674788
CPCM Dielectric	-0.03009519	Eh
Nuclear Repulsion	1976.18602925	Eh
Dispersion correction	-0.021976484	Eh

Report data

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