Pyriproxyfen_CONF138_gas

Title:	Pyriproxyfen_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349355
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_CONF138_gas
O	1.928488	1.949152	-0.387397
O	3.935331	-0.954642	0.331162
O	-3.374484	1.886509	1.078946
N	2.948425	-2.948525	-0.227614
C	2.948048	-0.261108	-0.431014
C	2.905209	1.127985	0.204776
C	3.320426	-0.218743	-1.899684
C	0.637799	1.851408	0.001866
C	-0.247261	2.738933	-0.611586
C	0.152766	0.964040	0.955736
C	-2.063483	1.859204	0.685484
C	3.894926	-2.288689	0.400758
C	-1.585004	2.745689	-0.272827
C	-1.196866	0.970160	1.289132
C	-4.345021	1.554111	0.184688
C	4.887185	-2.911138	1.167714
C	-5.630695	1.997366	0.474791
C	-4.108907	0.788073	-0.950576
C	4.852600	-4.283692	1.264897
C	2.929214	-4.274342	-0.122374
C	3.850510	-4.995052	0.608091
C	-6.676634	1.670850	-0.370853
C	-5.168314	0.473442	-1.790070
C	-6.453275	0.910139	-1.510327
H	1.980898	-0.759830	-0.321010
H	2.762581	1.048128	1.288320
H	3.858678	1.635564	0.043048
H	4.303130	0.233462	-2.043222
H	3.332489	-1.220641	-2.325377
H	2.592169	0.370379	-2.456056
H	0.131584	3.433145	-1.350142
H	0.797949	0.252793	1.452308
H	-2.259204	3.446454	-0.748602
H	-1.571016	0.277915	2.031767
H	5.645388	-2.321105	1.663344
H	-5.798977	2.592961	1.362483
H	-3.113237	0.433002	-1.181191
H	5.600553	-4.802461	1.850146
H	2.131058	-4.778290	-0.655309
H	3.792103	-6.072459	0.662247
H	-7.674305	2.019916	-0.138749
H	-4.979947	-0.124918	-2.671916
H	-7.272102	0.660632	-2.171145

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	1.406758
O1	C8	1.351650
O2	C5	1.427105
O2	C12	1.336472
O3	C11	1.369044
O3	C15	1.360929
N4	C12	1.313811
N4	C20	1.330126
C5	H25	1.093711
C5	C7	1.515735
C5	C6	1.528281
C6	H27	1.092198
C6	H26	1.095804
C7	H29	1.088650
C7	H28	1.091238
C7	H30	1.089483
C8	C9	1.395477
C8	C10	1.390161
C9	C13	1.379985
C9	H31	1.082090
C10	H32	1.081072
C10	C14	1.390215
C11	C13	1.390380
C11	C14	1.380513
C12	C16	1.400086
C13	H33	1.082580
C14	H34	1.081988
C15	C18	1.389744
C15	C17	1.390537
C16	C19	1.376425
C16	H35	1.081046
C17	C22	1.384094
C17	H36	1.082150
C18	C23	1.387835
C18	H37	1.081951
C19	H38	1.082161
C19	C21	1.393417
C20	H39	1.083991
C20	C21	1.379053
C21	H40	1.080347
C22	H41	1.082158
C22	C24	1.388154
C23	H42	1.082206
C23	C24	1.385671
C24	H43	1.081393

Total SCF energy

	Value	Units
Total Energy	-1054.05609053	Eh
Nuclear Repulsion	1853.12713832	Eh
Electronic Energy	-2907.18322885	Eh
One Electron Energy	-5112.15280661	Eh
Two Electron Energy	2204.96957776	Eh
Potential Energy	-2103.57848207	Eh
Kinetic Energy	1049.52239154	Eh
Virial Ratio	2.00431977
Dispersion correction	-0.018089323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03948	-3.33667	0.70281
y	-3.76199	3.05783	-0.70416
z	-5.27298	5.27926	0.00628
μ [Debye]			2.52882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05609053	Eh
Final Single Point Energy	-1054.07417986
Nuclear Repulsion	1853.12713832	Eh
Dispersion correction	-0.018089323	Eh

Report data

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