Pyriproxyfen_CONF312_water

Title:	Pyriproxyfen_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349047
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_water
O	2.389345	1.721094	0.375699
O	3.567707	-0.807771	0.083362
O	-3.092978	2.274178	0.546516
N	2.148530	-2.608530	-0.156312
C	2.987140	-0.161708	-1.055314
C	3.103392	1.325976	-0.782839
C	3.726738	-0.539680	-2.323039
C	1.035795	1.814405	0.330895
C	0.393615	1.988856	1.554812
C	0.275375	1.773426	-0.835186
C	-1.733327	2.081085	0.449172
C	3.143619	-2.018349	0.470305
C	-0.983594	2.114917	1.615424
C	-1.103872	1.916984	-0.773543
C	-3.945744	1.416640	-0.097350
C	3.813625	-2.587658	1.559798
C	-5.166535	1.941744	-0.502094
C	-3.650111	0.074540	-0.307405
C	3.396494	-3.825291	1.995830
C	1.758118	-3.808299	0.280683
C	2.339133	-4.460986	1.346132
C	-6.095623	1.117438	-1.119487
C	-4.586697	-0.734930	-0.935610
C	-5.809672	-0.222358	-1.346106
H	1.937167	-0.448953	-1.146468
H	4.144252	1.590011	-0.588840
H	2.792825	1.890248	-1.666491
H	3.698053	-1.616214	-2.490866
H	3.258663	-0.061533	-3.184175
H	4.771790	-0.224750	-2.285243
H	0.977283	2.020115	2.466115
H	0.728638	1.640738	-1.807658
H	-1.471793	2.245085	2.572870
H	-1.676463	1.896389	-1.692505
H	4.629271	-2.062609	2.038660
H	-5.386484	2.988039	-0.331486
H	-2.706169	-0.346287	0.013660
H	3.888557	-4.295808	2.837009
H	0.932757	-4.261876	-0.255491
H	1.982134	-5.431701	1.659438
H	-7.044996	1.531344	-1.432952
H	-4.353663	-1.779043	-1.099276
H	-6.532910	-0.860777	-1.835403

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	1.417107
O1	C8	1.357502
O2	C5	1.432145
O2	C12	1.339804
O3	C11	1.376739
O3	C15	1.370089
N4	C20	1.335227
N4	C12	1.315737
C5	C6	1.516892
C5	H25	1.092365
C5	C7	1.515584
C6	H26	1.091210
C6	H27	1.093479
C7	H29	1.090538
C7	H30	1.092128
C7	H28	1.089915
C8	C10	1.392718
C8	C9	1.393126
C9	H31	1.082644
C9	C13	1.384294
C10	H32	1.081090
C10	C14	1.388067
C11	C13	1.386863
C11	C14	1.384982
C12	C16	1.400006
C13	H33	1.082582
C14	H34	1.082948
C15	C18	1.390235
C15	C17	1.389202
C16	C19	1.376901
C16	H35	1.081787
C17	H36	1.082690
C17	C22	1.387032
C18	C23	1.388192
C18	H37	1.082222
C19	H38	1.082171
C19	C21	1.394356
C20	C21	1.377955
C20	H39	1.083714
C21	H40	1.080693
C22	C24	1.388588
C22	H41	1.082076
C23	C24	1.388130
C23	H42	1.082249
C24	H43	1.081695

Solvation input


CPCM Dielectric	-0.03015969Eh
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	-1054.06766837	Eh
Nuclear Repulsion	1898.56967528	Eh
Electronic Energy	-2952.63734366	Eh
One Electron Energy	-5204.53070890	Eh
Two Electron Energy	2251.89336524	Eh
Potential Energy	-2103.52561643	Eh
Kinetic Energy	1049.45794805	Eh
Virial Ratio	2.00439248
Dispersion correction	-0.018286303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60658	-4.00927	0.59731
y	-5.17038	4.18495	-0.98543
z	-7.70075	6.89827	-0.80248
μ [Debye]			3.56923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06766837	Eh
Final Single Point Energy	-1054.08595468
CPCM Dielectric	-0.03015969	Eh
Nuclear Repulsion	1898.56967528	Eh
Dispersion correction	-0.018286303	Eh

Report data

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