Pyriproxyfen_CONF93_octanol

Title:	Pyriproxyfen_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349105
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_CONF93_octanol
O	2.606431	1.657633	-1.183661
O	3.242932	-0.274616	0.831384
O	-2.389710	0.901838	1.016407
N	2.594444	-2.193135	-0.255829
C	4.165429	0.043521	-0.214962
C	3.443533	0.546059	-1.459676
C	5.116048	1.069108	0.366383
C	1.361801	1.419909	-0.686259
C	0.505986	0.448651	-1.197807
C	0.922017	2.229993	0.354334
C	-1.184648	1.078567	0.388841
C	2.431615	-1.333692	0.726387
C	-0.756041	0.267252	-0.652039
C	-0.349916	2.070974	0.880533
C	-3.516780	0.627506	0.296680
C	1.431513	-1.454146	1.698174
C	-3.760193	1.171054	-0.959901
C	-4.461248	-0.190844	0.904235
C	0.565044	-2.519501	1.595621
C	1.748596	-3.220429	-0.338725
C	0.715788	-3.430321	0.550465
C	-4.951626	0.875736	-1.607537
C	-5.652436	-0.467208	0.249305
C	-5.901730	0.057172	-1.011763
H	4.727482	-0.849107	-0.508060
H	4.194048	0.891376	-2.173213
H	2.896331	-0.263840	-1.944499
H	5.632955	0.671046	1.239845
H	5.872811	1.330680	-0.373166
H	4.602645	1.984778	0.661148
H	0.806957	-0.188736	-2.018735
H	1.578077	2.992427	0.755460
H	-1.392746	-0.513762	-1.048252
H	-0.683280	2.706379	1.691584
H	1.339036	-0.721557	2.488815
H	-3.036817	1.821441	-1.435315
H	-4.262735	-0.604996	1.885185
H	-0.230414	-2.640822	2.319599
H	1.912057	-3.904831	-1.163617
H	0.051417	-4.274957	0.433841
H	-5.137182	1.298762	-2.586706
H	-6.384540	-1.105119	0.727952
H	-6.828145	-0.167132	-1.523939

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	1.418633
O1	C8	1.361259
O2	C5	1.430752
O2	C12	1.338246
O3	C15	1.365120
O3	C11	1.370127
N4	C12	1.315258
N4	C20	1.333290
C5	C6	1.524136
C5	C7	1.514420
C5	H25	1.094804
C6	H26	1.091628
C6	H27	1.091064
C7	H28	1.090221
C7	H30	1.090376
C7	H29	1.089974
C8	C10	1.390137
C8	C9	1.391921
C9	C13	1.386896
C9	H31	1.082021
C10	H32	1.082877
C10	C14	1.385636
C11	C13	1.387576
C11	C14	1.386871
C12	C16	1.399673
C13	H33	1.082756
C14	H34	1.082901
C15	C17	1.390572
C15	C18	1.389547
C16	H35	1.081828
C16	C19	1.377050
C17	H36	1.082726
C17	C22	1.387861
C18	H37	1.083140
C18	C23	1.387169
C19	C21	1.394513
C19	H38	1.082412
C20	C21	1.378915
C20	H39	1.084238
C21	H40	1.080926
C22	H41	1.082661
C22	C24	1.388413
C23	H42	1.082594
C23	C24	1.388314
C24	H43	1.082073

Solvation input


CPCM Dielectric	-0.02307839Eh
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	-1054.07340058	Eh
Nuclear Repulsion	2006.21087968	Eh
Electronic Energy	-3060.28428025	Eh
One Electron Energy	-5419.91088990	Eh
Two Electron Energy	2359.62660964	Eh
Potential Energy	-2103.56021529	Eh
Kinetic Energy	1049.48681471	Eh
Virial Ratio	2.00437031
Dispersion correction	-0.022841357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38595	-5.46811	-0.08216
y	-1.18481	0.34540	-0.83941
z	-2.57348	2.15172	-0.42176
μ [Debye]			2.39691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07340058	Eh
Final Single Point Energy	-1054.09624194
CPCM Dielectric	-0.02307839	Eh
Nuclear Repulsion	2006.21087968	Eh
Dispersion correction	-0.022841357	Eh

Report data

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