Pyriproxyfen_CONF37_water

Title:	Pyriproxyfen_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349038
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_CONF37_water
O	2.519543	2.016337	-0.457264
O	2.988452	-0.506025	1.060751
O	-2.477167	-0.303642	-0.645210
N	3.035681	-1.564569	-0.988537
C	4.005216	0.432904	0.682199
C	3.398212	1.824801	0.642906
C	5.116925	0.354020	1.707245
C	1.267130	1.475008	-0.426126
C	0.785924	0.946318	-1.618226
C	0.455206	1.460170	0.703064
C	-1.277801	0.359399	-0.546220
C	2.457356	-1.362256	0.174692
C	-0.486410	0.403047	-1.683739
C	-0.810124	0.893333	0.646108
C	-3.593127	0.154832	0.002593
C	1.287475	-2.016638	0.576794
C	-4.474313	-0.808692	0.475538
C	-3.886555	1.506644	0.133822
C	0.699625	-2.888100	-0.312234
C	2.450338	-2.409715	-1.838706
C	1.285546	-3.091513	-1.560385
C	-5.660510	-0.416196	1.077375
C	-5.072618	1.884002	0.748443
C	-5.964261	0.930591	1.221069
H	4.396723	0.181598	-0.304040
H	2.920628	2.063452	1.597934
H	4.202499	2.546672	0.497634
H	5.544305	-0.647854	1.735368
H	5.916484	1.046800	1.445358
H	4.764120	0.607315	2.708414
H	1.411157	0.957290	-2.501661
H	0.794594	1.872472	1.643799
H	-0.849275	-0.012773	-2.614727
H	-1.415523	0.866480	1.543051
H	0.856984	-1.826174	1.550110
H	-4.234124	-1.858463	0.365004
H	-3.209379	2.262872	-0.241432
H	-0.212977	-3.401925	-0.040844
H	2.949345	-2.546038	-2.790692
H	0.851736	-3.762067	-2.287907
H	-6.345495	-1.170920	1.440395
H	-5.301413	2.936677	0.849375
H	-6.887621	1.234379	1.695266

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	1.420957
O1	C8	1.364751
O2	C12	1.341751
O2	C5	1.434816
O3	C15	1.369384
O3	C11	1.374009
N4	C12	1.314721
N4	C20	1.334049
C5	H25	1.090459
C5	C7	1.514212
C5	C6	1.519005
C6	H27	1.090449
C6	H26	1.094129
C7	H29	1.089873
C7	H30	1.091315
C7	H28	1.089585
C8	C10	1.390867
C8	C9	1.390027
C9	C13	1.385016
C9	H31	1.082356
C10	H32	1.081739
C10	C14	1.387663
C11	C13	1.386418
C11	C14	1.387607
C12	C16	1.399473
C13	H33	1.082274
C14	H34	1.082467
C15	C17	1.388720
C15	C18	1.389502
C16	H35	1.081177
C16	C19	1.376730
C17	H36	1.082556
C17	C22	1.386840
C18	C23	1.388129
C18	H37	1.082249
C19	H38	1.081902
C19	C21	1.393758
C20	H39	1.083452
C20	C21	1.378061
C21	H40	1.080334
C22	H41	1.081941
C22	C24	1.388073
C23	H42	1.081970
C23	C24	1.388307
C24	H43	1.081547

Solvation input


CPCM Dielectric	-0.02869191Eh
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	-1054.06403707	Eh
Nuclear Repulsion	2006.41717803	Eh
Electronic Energy	-3060.48121510	Eh
One Electron Energy	-5420.69695852	Eh
Two Electron Energy	2360.21574342	Eh
Potential Energy	-2103.54602777	Eh
Kinetic Energy	1049.48199070	Eh
Virial Ratio	2.00436601
Dispersion correction	-0.023126313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78255	-5.86189	-0.07934
y	1.59091	-1.52084	0.07007
z	5.81145	-4.88486	0.92660
μ [Debye]			2.37054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06403707	Eh
Final Single Point Energy	-1054.08716338
CPCM Dielectric	-0.02869191	Eh
Nuclear Repulsion	2006.41717803	Eh
Dispersion correction	-0.023126313	Eh

Report data

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