Pyriproxyfen_CONF16_octanol

Title:	Pyriproxyfen_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349214
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_CONF16_octanol
O	2.629963	1.462633	0.862413
O	3.717808	-1.014735	0.301213
O	-2.544654	1.685214	-1.002239
N	1.642271	-1.509469	-0.560910
C	3.918698	0.020697	-0.664425
C	3.770303	1.370534	0.033021
C	5.314814	-0.126372	-1.230369
C	1.385850	1.540376	0.337219
C	0.339204	1.407735	1.248758
C	1.093951	1.737970	-1.006500
C	-1.261271	1.603691	-0.525546
C	2.509060	-1.585133	0.424816
C	-0.975866	1.451553	0.826699
C	-0.227977	1.752522	-1.433663
C	-3.507706	0.820542	-0.572452
C	2.250759	-2.267121	1.618235
C	-4.819706	1.272979	-0.656107
C	-3.237489	-0.464195	-0.113773
C	1.020498	-2.873563	1.757982
C	0.454107	-2.089203	-0.408187
C	0.087369	-2.783830	0.726873
C	-5.859754	0.440366	-0.273116
C	-4.289511	-1.281838	0.276510
C	-5.602209	-0.838232	0.203521
H	3.191582	-0.083101	-1.469897
H	4.614756	1.527950	0.706927
H	3.799786	2.172193	-0.712808
H	5.520641	0.679556	-1.935898
H	6.073668	-0.088335	-0.446922
H	5.419959	-1.068596	-1.768177
H	0.561629	1.268243	2.299519
H	1.873940	1.858365	-1.746041
H	-1.769680	1.356999	1.557055
H	-0.448370	1.886040	-2.485460
H	2.995220	-2.307587	2.402454
H	-5.020481	2.272723	-1.021007
H	-2.222543	-0.835600	-0.054477
H	0.783220	-3.409352	2.668312
H	-0.230655	-1.998491	-1.244619
H	-0.889182	-3.241414	0.803505
H	-6.878234	0.800817	-0.340730
H	-4.072708	-2.279328	0.637634
H	-6.415601	-1.481876	0.511325

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	1.413064
O1	C8	1.352660
O2	C12	1.342275
O2	C5	1.430012
O3	C15	1.363761
O3	C11	1.371479
N4	C20	1.330845
N4	C12	1.314802
C5	H25	1.090072
C5	C6	1.526601
C5	C7	1.513625
C6	H26	1.091801
C6	H27	1.095348
C7	H29	1.091373
C7	H30	1.089990
C7	H28	1.090713
C8	C10	1.389183
C8	C9	1.394261
C9	C13	1.381833
C9	H31	1.083065
C10	H32	1.081572
C10	C14	1.389307
C11	C13	1.390384
C11	C14	1.383663
C12	C16	1.398598
C13	H33	1.082821
C14	H34	1.082902
C15	C17	1.390339
C15	C18	1.390666
C16	H35	1.082062
C16	C19	1.378711
C17	H36	1.083028
C17	C22	1.386227
C18	C23	1.388384
C18	H37	1.082392
C19	H38	1.082622
C19	C21	1.393545
C20	H39	1.084779
C20	C21	1.380349
C21	H40	1.081160
C22	H41	1.082496
C22	C24	1.388641
C23	H42	1.082774
C23	C24	1.387548
C24	H43	1.081955

Solvation input


CPCM Dielectric	-0.02521610Eh
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	-1054.07334171	Eh
Nuclear Repulsion	2010.04698684	Eh
Electronic Energy	-3064.12032855	Eh
One Electron Energy	-5427.43387386	Eh
Two Electron Energy	2363.31354531	Eh
Potential Energy	-2103.56176705	Eh
Kinetic Energy	1049.48842534	Eh
Virial Ratio	2.00436872
Dispersion correction	-0.023088959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.57847	-6.15905	0.41942
y	-2.72462	2.28724	-0.43739
z	-1.53383	1.64118	0.10735
μ [Debye]			1.56428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07334171	Eh
Final Single Point Energy	-1054.09643067
CPCM Dielectric	-0.0252161	Eh
Nuclear Repulsion	2010.04698684	Eh
Dispersion correction	-0.023088959	Eh

Report data

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