Pyriproxyfen_CONF303_octanol

Title:	Pyriproxyfen_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349183
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_CONF303_octanol
O	2.297543	1.683392	0.415103
O	3.613323	-0.812439	0.178125
O	-3.166692	2.364557	0.404469
N	2.348109	-2.710387	-0.106143
C	2.987444	-0.210008	-0.960496
C	3.049637	1.285884	-0.715803
C	3.714440	-0.584160	-2.236607
C	0.952825	1.799449	0.325556
C	0.217366	1.684641	-0.851781
C	0.283370	2.077688	1.516238
C	-1.815730	2.131107	0.354103
C	3.285605	-2.055935	0.543725
C	-1.159986	1.860917	-0.835476
C	-1.091271	2.235049	1.532645
C	-4.034952	1.493038	-0.186019
C	3.982219	-2.592873	1.633682
C	-5.239714	2.023627	-0.631415
C	-3.777320	0.131953	-0.309096
C	3.654971	-3.867712	2.038430
C	2.041078	-3.942019	0.301141
C	2.657625	-4.569589	1.362600
C	-6.187395	1.188205	-1.203395
C	-4.732369	-0.689191	-0.892751
C	-5.937694	-0.170305	-1.344672
H	1.947737	-0.540569	-1.024257
H	4.077853	1.587138	-0.505513
H	2.742423	1.823785	-1.617492
H	4.749538	-0.237253	-2.225861
H	3.716114	-1.663504	-2.387729
H	3.215254	-0.135278	-3.096480
H	0.687641	1.468716	-1.801212
H	0.846867	2.166684	2.436857
H	-1.710211	1.782823	-1.765178
H	-1.599380	2.446948	2.465210
H	4.749106	-2.017666	2.135405
H	-5.432246	3.084307	-0.526682
H	-2.848040	-0.294676	0.046220
H	4.171366	-4.317213	2.877002
H	1.261616	-4.446570	-0.258684
H	2.373703	-5.571533	1.652228
H	-7.123695	1.607608	-1.548753
H	-4.527179	-1.747846	-0.988937
H	-6.675361	-0.817919	-1.799852

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	1.352684
O1	C6	1.415135
O2	C5	1.432168
O2	C12	1.336916
O3	C11	1.371909
O3	C15	1.364587
N4	C12	1.315118
N4	C20	1.333066
C5	C6	1.517048
C5	H25	1.092853
C5	C7	1.515577
C6	H26	1.091881
C6	H27	1.093966
C7	H29	1.089873
C7	H30	1.090900
C7	H28	1.091736
C8	C9	1.392912
C8	C10	1.394027
C9	C13	1.388682
C9	H31	1.081296
C10	H32	1.083046
C10	C14	1.383716
C11	C13	1.384955
C11	C14	1.387302
C12	C16	1.400564
C13	H33	1.083140
C14	H34	1.082937
C15	C18	1.390710
C15	C17	1.389732
C16	C19	1.376999
C16	H35	1.081991
C17	H36	1.083088
C17	C22	1.386791
C18	H37	1.082508
C18	C23	1.388182
C19	H38	1.082552
C19	C21	1.394301
C20	H39	1.084222
C20	C21	1.378648
C21	H40	1.080920
C22	C24	1.388474
C22	H41	1.082510
C23	H42	1.082638
C23	C24	1.387906
C24	H43	1.082010

Solvation input


CPCM Dielectric	-0.02521638Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07719462	Eh
Nuclear Repulsion	1886.67599122	Eh
Electronic Energy	-2940.75318585	Eh
One Electron Energy	-5180.48890403	Eh
Two Electron Energy	2239.73571818	Eh
Potential Energy	-2103.55432776	Eh
Kinetic Energy	1049.47713314	Eh
Virial Ratio	2.00438319
Dispersion correction	-0.018082811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63680	-3.98100	0.65580
y	-5.35577	4.41256	-0.94321
z	-7.41566	6.72406	-0.69160
μ [Debye]			3.40832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07719462	Eh
Final Single Point Energy	-1054.09527743
CPCM Dielectric	-0.02521638	Eh
Nuclear Repulsion	1886.67599122	Eh
Dispersion correction	-0.018082811	Eh

Report data

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