Pyriproxyfen_CONF294_water

Title:	Pyriproxyfen_CONF294_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349056
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_CONF294_water
O	2.107535	1.562625	1.032206
O	3.521550	-0.832176	0.719732
O	-2.960605	2.275289	-1.018036
N	2.703387	-2.538692	-0.594187
C	3.439151	0.073731	-0.384760
C	3.264738	1.453682	0.222906
C	4.697716	0.019745	-1.228085
C	0.887795	1.708998	0.457446
C	0.655481	1.818398	-0.909105
C	-0.192944	1.771600	1.338466
C	-1.705613	2.041170	-0.502265
C	3.170809	-2.116339	0.561034
C	-0.642611	1.974378	-1.382632
C	-1.480213	1.944950	0.866242
C	-4.015169	1.489796	-0.637791
C	3.324590	-2.944672	1.678732
C	-5.276051	2.067986	-0.724113
C	-3.871754	0.169060	-0.228803
C	2.959316	-4.266555	1.553743
C	2.351311	-3.822087	-0.695342
C	2.456283	-4.727468	0.337912
C	-6.396738	1.320563	-0.395744
C	-5.003546	-0.563208	0.104638
C	-6.267796	0.003916	0.026981
H	2.575733	-0.182103	-1.001548
H	4.104041	1.676373	0.884324
H	3.274099	2.206526	-0.570603
H	5.579543	0.287663	-0.644163
H	4.851537	-0.973747	-1.646626
H	4.618183	0.718428	-2.061224
H	1.459648	1.781230	-1.630743
H	-0.017822	1.696106	2.404292
H	-0.814913	2.052675	-2.448465
H	-2.301300	2.007274	1.569399
H	3.716485	-2.549670	2.606209
H	-5.375506	3.096298	-1.048150
H	-2.896128	-0.295803	-0.170721
H	3.063626	-4.937801	2.395940
H	1.968095	-4.132952	-1.660051
H	2.159283	-5.757274	0.200723
H	-7.375683	1.776622	-0.464759
H	-4.888702	-1.590935	0.423513
H	-7.143367	-0.574472	0.289287

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	1.416317
O1	C8	1.356296
O2	C5	1.430860
O2	C12	1.340626
O3	C11	1.376894
O3	C15	1.368828
N4	C12	1.315827
N4	C20	1.334651
C5	C6	1.517874
C5	H25	1.091499
C5	C7	1.515948
C6	H26	1.091556
C6	H27	1.093855
C7	H29	1.088974
C7	H30	1.090231
C7	H28	1.091038
C8	C10	1.395748
C8	C9	1.390467
C9	H31	1.081123
C9	C13	1.390540
C10	C14	1.382066
C10	H32	1.082752
C11	C14	1.390279
C11	C13	1.381840
C12	C16	1.399655
C13	H33	1.082506
C14	H34	1.082819
C15	C18	1.390030
C15	C17	1.389812
C16	H35	1.081583
C16	C19	1.377106
C17	H36	1.082736
C17	C22	1.386509
C18	C23	1.388651
C18	H37	1.082274
C19	H38	1.082011
C19	C21	1.394176
C20	C21	1.377805
C20	H39	1.083584
C21	H40	1.080523
C22	C24	1.388842
C22	H41	1.082167
C23	H42	1.082171
C23	C24	1.387800
C24	H43	1.081648

Solvation input


CPCM Dielectric	-0.02983921Eh
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	-1054.06768505	Eh
Nuclear Repulsion	1883.48021976	Eh
Electronic Energy	-2937.54790480	Eh
One Electron Energy	-5174.35843054	Eh
Two Electron Energy	2236.81052573	Eh
Potential Energy	-2103.52951813	Eh
Kinetic Energy	1049.46183308	Eh
Virial Ratio	2.00438878
Dispersion correction	-0.018030053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.46494	-5.74605	0.71889
y	-3.53726	2.69702	-0.84025
z	-2.49230	2.43777	-0.05452
μ [Debye]			2.81416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06768505	Eh
Final Single Point Energy	-1054.0857151
CPCM Dielectric	-0.02983921	Eh
Nuclear Repulsion	1883.48021976	Eh
Dispersion correction	-0.018030053	Eh

Report data

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