Pyriproxyfen_CONF115_water

Title:	Pyriproxyfen_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349089
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_CONF115_water
O	2.432107	2.006228	-0.147225
O	2.669770	-0.806483	0.896092
O	-2.875972	0.822455	-1.066011
N	3.622579	-2.097782	-0.756401
C	3.733632	0.147093	0.787113
C	3.508018	1.110013	-0.368859
C	3.825967	0.841413	2.129760
C	1.147573	1.630319	-0.381079
C	0.168753	2.389117	0.259064
C	0.755910	0.606144	-1.236033
C	-1.557600	1.093028	-0.782145
C	2.620880	-1.856359	0.061970
C	-1.175360	2.134437	0.053831
C	-0.593286	0.332670	-1.420359
C	-3.811437	0.844274	-0.065172
C	1.470816	-2.651046	0.128081
C	-3.541805	0.399631	1.223221
C	-5.081251	1.289600	-0.406783
C	1.397459	-3.744539	-0.706020
C	3.531537	-3.159324	-1.560270
C	2.451794	-4.014968	-1.576690
C	-4.554696	0.419138	2.171592
C	-6.086389	1.291876	0.549128
C	-5.827610	0.865020	1.843693
H	4.675559	-0.367707	0.583867
H	4.396737	1.736862	-0.454746
H	3.408647	0.577677	-1.317304
H	4.625148	1.582301	2.106787
H	2.901162	1.350885	2.400485
H	4.063052	0.125624	2.916407
H	0.465090	3.196093	0.917206
H	1.474472	0.003231	-1.773284
H	-1.914007	2.749909	0.551447
H	-0.887844	-0.474381	-2.079030
H	0.671536	-2.405852	0.813899
H	-2.557345	0.040036	1.492758
H	-5.279926	1.629185	-1.414859
H	0.524989	-4.383988	-0.683090
H	4.374657	-3.327472	-2.219574
H	2.429504	-4.860816	-2.248525
H	-4.342539	0.078051	3.175825
H	-7.074739	1.638674	0.278544
H	-6.610844	0.877221	2.589471

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	C8	1.358684
O1	C6	1.417712
O2	C12	1.341786
O2	C5	1.432824
O3	C15	1.370128
O3	C11	1.375462
N4	C20	1.334678
N4	C12	1.315833
C5	C7	1.514367
C5	C6	1.521311
C5	H25	1.092499
C6	H27	1.092156
C6	H26	1.090934
C7	H30	1.089668
C7	H29	1.090008
C7	H28	1.090015
C8	C10	1.390425
C8	C9	1.394147
C9	C13	1.383337
C9	H31	1.082671
C10	H32	1.080960
C10	C14	1.388918
C11	C13	1.389063
C11	C14	1.383966
C12	C16	1.399480
C13	H33	1.082602
C14	H34	1.082563
C15	C17	1.389376
C15	C18	1.388323
C16	C19	1.377255
C16	H35	1.081349
C17	H36	1.082183
C17	C22	1.387709
C18	H37	1.082131
C18	C23	1.387110
C19	C21	1.393851
C19	H38	1.081954
C20	H39	1.083424
C20	C21	1.377767
C21	H40	1.080425
C22	C24	1.388034
C22	H41	1.081589
C23	C24	1.387469
C23	H42	1.081813
C24	H43	1.081568

Solvation input


CPCM Dielectric	-0.02711465Eh
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	-1054.06500889	Eh
Nuclear Repulsion	1946.93582513	Eh
Electronic Energy	-3001.00083402	Eh
One Electron Energy	-5301.20027345	Eh
Two Electron Energy	2300.19943943	Eh
Potential Energy	-2103.54270358	Eh
Kinetic Energy	1049.47769468	Eh
Virial Ratio	2.00437104
Dispersion correction	-0.020706658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05188	-4.68355	0.36833
y	-0.33195	-0.46208	-0.79403
z	5.36414	-5.16841	0.19574
μ [Debye]			2.27978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06500889	Eh
Final Single Point Energy	-1054.08571555
CPCM Dielectric	-0.02711465	Eh
Nuclear Repulsion	1946.93582513	Eh
Dispersion correction	-0.020706658	Eh

Report data

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