Pyriproxyfen_CONF312_octanol

Title:	Pyriproxyfen_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349178
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_CONF312_octanol
O	2.394111	1.739763	0.376558
O	3.577206	-0.805231	0.089996
O	-3.086290	2.250222	0.550704
N	2.167171	-2.604672	-0.160273
C	2.979818	-0.159951	-1.038245
C	3.108412	1.329274	-0.773580
C	3.689228	-0.551282	-2.318712
C	1.044375	1.829850	0.331633
C	0.401047	2.019631	1.553239
C	0.281515	1.768913	-0.831904
C	-1.730013	2.073776	0.449965
C	3.156203	-2.014288	0.474734
C	-0.976685	2.134319	1.613682
C	-1.098894	1.900900	-0.770647
C	-3.937697	1.403309	-0.098152
C	3.816016	-2.585777	1.569573
C	-5.163209	1.931989	-0.485491
C	-3.643643	0.064318	-0.332190
C	3.394519	-3.824729	1.997243
C	1.768489	-3.802089	0.269805
C	2.342101	-4.458542	1.337827
C	-6.096406	1.116921	-1.108025
C	-4.584324	-0.735791	-0.965829
C	-5.811018	-0.218659	-1.358460
H	1.927017	-0.443665	-1.107338
H	4.151472	1.584024	-0.576018
H	2.809200	1.892716	-1.662485
H	3.642216	-1.628159	-2.480123
H	3.211118	-0.071846	-3.173819
H	4.738806	-0.251637	-2.304464
H	0.986836	2.071321	2.462672
H	0.734142	1.628071	-1.803679
H	-1.465555	2.276008	2.569564
H	-1.671683	1.862655	-1.689007
H	4.627314	-2.060896	2.056314
H	-5.382232	2.975347	-0.294693
H	-2.696526	-0.360994	-0.025700
H	3.880554	-4.299038	2.840125
H	0.949311	-4.254340	-0.277906
H	1.983777	-5.430777	1.645577
H	-7.049740	1.534409	-1.405761
H	-4.351014	-1.776905	-1.149377
H	-6.537677	-0.850337	-1.852089

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	1.414760
O1	C8	1.353485
O2	C5	1.430450
O2	C12	1.336819
O3	C11	1.371411
O3	C15	1.364980
N4	C20	1.333312
N4	C12	1.315284
C5	C6	1.518017
C5	H25	1.092546
C5	C7	1.515255
C6	H26	1.091743
C6	H27	1.094142
C7	H29	1.090714
C7	H30	1.091606
C7	H28	1.089921
C8	C10	1.392655
C8	C9	1.393632
C9	H31	1.083000
C9	C13	1.383818
C10	H32	1.081228
C10	C14	1.388057
C11	C13	1.387590
C11	C14	1.384952
C12	C16	1.400223
C13	H33	1.082950
C14	H34	1.083021
C15	C18	1.390733
C15	C17	1.389753
C16	C19	1.376795
C16	H35	1.081953
C17	H36	1.083038
C17	C22	1.386629
C18	C23	1.388003
C18	H37	1.082523
C19	H38	1.082427
C19	C21	1.394321
C20	C21	1.378634
C20	H39	1.084237
C21	H40	1.080901
C22	C24	1.388502
C22	H41	1.082492
C23	C24	1.387935
C23	H42	1.082609
C24	H43	1.081998

Solvation input


CPCM Dielectric	-0.02525299Eh
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	-1054.07714295	Eh
Nuclear Repulsion	1899.48778730	Eh
Electronic Energy	-2953.56493025	Eh
One Electron Energy	-5206.14370401	Eh
Two Electron Energy	2252.57877375	Eh
Potential Energy	-2103.56237416	Eh
Kinetic Energy	1049.48523121	Eh
Virial Ratio	2.00437539
Dispersion correction	-0.018293479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.47383	-3.88378	0.59005
y	-5.19573	4.27450	-0.92123
z	-7.70137	6.97904	-0.72233
μ [Debye]			3.33216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07714295	Eh
Final Single Point Energy	-1054.09543643
CPCM Dielectric	-0.02525299	Eh
Nuclear Repulsion	1899.4877873	Eh
Dispersion correction	-0.018293479	Eh

Report data

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