Pyriproxyfen_CONF91_water

Title:	Pyriproxyfen_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348987
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_CONF91_water
O	2.495731	1.919686	-0.594046
O	3.067201	-0.370792	1.053413
O	-2.518640	-0.367128	-0.336707
N	3.146793	-1.992067	-0.580745
C	4.107346	0.386579	0.424846
C	3.614782	1.079028	-0.839738
C	4.592621	1.363571	1.475424
C	1.260022	1.336876	-0.558548
C	0.427443	1.652370	0.509066
C	0.797638	0.489894	-1.559480
C	-1.297803	0.261360	-0.406450
C	2.547835	-1.455677	0.460570
C	-0.848722	1.119107	0.589259
C	-0.480340	-0.044834	-1.482121
C	-3.639459	0.338683	0.013813
C	1.369567	-1.961196	1.019856
C	-3.844394	1.660275	-0.364718
C	-4.610583	-0.350722	0.728625
C	0.794708	-3.059140	0.420270
C	2.573520	-3.054224	-1.150554
C	1.402447	-3.624063	-0.699894
C	-5.033383	2.286685	-0.016621
C	-5.797369	0.285998	1.060513
C	-6.013610	1.607941	0.694947
H	4.930968	-0.270523	0.129681
H	4.415955	1.722712	-1.206404
H	3.404715	0.353974	-1.627049
H	4.974690	0.837484	2.350048
H	5.405703	1.966010	1.071135
H	3.801115	2.038871	1.802153
H	0.785051	2.309427	1.291935
H	1.415998	0.243498	-2.412615
H	-1.475493	1.362942	1.437783
H	-0.835070	-0.707844	-2.260969
H	0.924874	-1.487101	1.884262
H	-3.095236	2.200251	-0.929579
H	-4.437635	-1.379898	1.017036
H	-0.122878	-3.473901	0.816179
H	3.087499	-3.464446	-2.011866
H	0.978913	-4.481561	-1.202867
H	-5.193375	3.315200	-0.312879
H	-6.552361	-0.255874	1.614963
H	-6.937967	2.103504	0.959646

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	1.366713
O1	C6	1.421037
O2	C12	1.340962
O2	C5	1.431995
O3	C15	1.370135
O3	C11	1.374883
N4	C20	1.334729
N4	C12	1.315599
C5	C7	1.514503
C5	C6	1.523574
C5	H25	1.094193
C6	H27	1.090729
C6	H26	1.091170
C7	H28	1.089822
C7	H30	1.090534
C7	H29	1.089718
C8	C10	1.390339
C8	C9	1.390152
C9	C13	1.385423
C9	H31	1.082816
C10	H32	1.082090
C10	C14	1.387496
C11	C14	1.385305
C11	C13	1.388827
C12	C16	1.398809
C13	H33	1.082724
C14	H34	1.082599
C15	C17	1.389924
C15	C18	1.388999
C16	H35	1.081534
C16	C19	1.376752
C17	H36	1.082534
C17	C22	1.388256
C18	H37	1.082726
C18	C23	1.387092
C19	H38	1.082005
C19	C21	1.394006
C20	H39	1.083658
C20	C21	1.378123
C21	H40	1.080586
C22	H41	1.082224
C22	C24	1.388477
C23	H42	1.082152
C23	C24	1.388500
C24	H43	1.081704

Solvation input


CPCM Dielectric	-0.02732599Eh
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	-1054.06398719	Eh
Nuclear Repulsion	2000.09407117	Eh
Electronic Energy	-3054.15805836	Eh
One Electron Energy	-5407.93827633	Eh
Two Electron Energy	2353.78021797	Eh
Potential Energy	-2103.53769144	Eh
Kinetic Energy	1049.47370425	Eh
Virial Ratio	2.00437389
Dispersion correction	-0.023024013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12809	-5.12031	0.00778
y	2.88107	-3.15669	-0.27562
z	2.25517	-2.32682	-0.07166
μ [Debye]			0.72414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06398719	Eh
Final Single Point Energy	-1054.0870112
CPCM Dielectric	-0.02732599	Eh
Nuclear Repulsion	2000.09407117	Eh
Dispersion correction	-0.023024013	Eh

Report data

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