Pyriproxyfen_CONF500_water

Title:	Pyriproxyfen_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349013
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_CONF500_water
O	0.958860	-0.238967	0.270347
O	3.447037	-1.443277	-0.076627
O	-3.845016	1.945312	-1.307125
N	5.660803	-1.617864	0.537592
C	3.278740	-0.332432	0.811858
C	2.159547	0.510285	0.243557
C	3.017992	-0.807834	2.228904
C	-0.190039	0.358980	-0.117770
C	-0.272119	1.649784	-0.627354
C	-1.353320	-0.402269	0.008418
C	-2.653896	1.411635	-0.867426
C	4.631517	-2.068205	-0.147323
C	-1.508204	2.173509	-0.992611
C	-2.577091	0.115515	-0.368891
C	-4.940640	1.913248	-0.486036
C	4.694949	-3.186222	-0.986740
C	-6.182002	1.874528	-1.109154
C	-4.848142	1.961082	0.900119
C	5.900357	-3.843838	-1.090852
C	6.820746	-2.268123	0.424209
C	6.999439	-3.380665	-0.368761
C	-7.335639	1.879949	-0.339506
C	-6.012403	1.955195	1.656796
C	-7.258382	1.912635	1.046625
H	4.171874	0.296479	0.795887
H	2.069072	1.416126	0.852297
H	2.403510	0.818033	-0.779118
H	2.147707	-1.460679	2.289094
H	3.875296	-1.349718	2.624961
H	2.844337	0.050174	2.879154
H	0.605454	2.270163	-0.745533
H	-1.292773	-1.409853	0.400014
H	-1.566361	3.181254	-1.383687
H	-3.466725	-0.494072	-0.272203
H	3.820376	-3.514874	-1.531829
H	-6.240927	1.842200	-2.189795
H	-3.886398	2.004475	1.394803
H	5.988080	-4.713342	-1.728841
H	7.644226	-1.871379	1.006203
H	7.960642	-3.871350	-0.421509
H	-8.299565	1.848735	-0.830382
H	-5.938144	1.988552	2.735946
H	-8.159563	1.907362	1.644776

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	1.415537
O1	C8	1.352089
O2	C5	1.432378
O2	C12	1.341091
O3	C15	1.369528
O3	C11	1.377285
N4	C20	1.334601
N4	C12	1.315806
C5	C7	1.517240
C5	H25	1.092462
C5	C6	1.511863
C6	H27	1.095487
C6	H26	1.095125
C7	H28	1.089599
C7	H29	1.088793
C7	H30	1.090486
C8	C10	1.395939
C8	C9	1.390176
C9	H31	1.081190
C9	C13	1.391261
C10	C14	1.381332
C10	H32	1.082700
C11	C14	1.390814
C11	C13	1.381569
C12	C16	1.399502
C13	H33	1.082531
C14	H34	1.082771
C15	C18	1.390061
C15	C17	1.389516
C16	C19	1.377064
C16	H35	1.081671
C17	C22	1.386819
C17	H36	1.082729
C18	H37	1.082380
C18	C23	1.388560
C19	C21	1.394247
C19	H38	1.082018
C20	C21	1.377854
C20	H39	1.083625
C21	H40	1.080493
C22	C24	1.388667
C22	H41	1.082168
C23	C24	1.388014
C23	H42	1.082216
C24	H43	1.081637

Solvation input


CPCM Dielectric	-0.02899224Eh
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	-1054.06831325	Eh
Nuclear Repulsion	1810.92750634	Eh
Electronic Energy	-2864.99581960	Eh
One Electron Energy	-5029.18106807	Eh
Two Electron Energy	2164.18524847	Eh
Potential Energy	-2103.53449510	Eh
Kinetic Energy	1049.46618184	Eh
Virial Ratio	2.00438521
Dispersion correction	-0.017156936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35488	-3.46810	0.88678
y	-0.86838	0.76091	-0.10747
z	6.62564	-6.27888	0.34676
μ [Debye]			2.43559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06831325	Eh
Final Single Point Energy	-1054.08547019
CPCM Dielectric	-0.02899224	Eh
Nuclear Repulsion	1810.92750634	Eh
Dispersion correction	-0.017156936	Eh

Report data

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