Pyriproxyfen_CONF401_gas

Title:	Pyriproxyfen_CONF401_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349294
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_CONF401_gas
O	1.546209	0.610912	0.405335
O	3.973171	-0.713807	0.981459
O	-3.789803	0.352322	-0.902316
N	4.291023	-2.077011	-0.838016
C	3.899710	0.418749	0.121982
C	2.550493	0.499842	-0.572030
C	4.198077	1.631397	0.982219
C	0.256537	0.560288	0.018826
C	-0.173029	0.567519	-1.302558
C	-0.692043	0.500037	1.040786
C	-2.464217	0.460207	-0.576775
C	4.166893	-1.928154	0.462614
C	-1.532484	0.525459	-1.593695
C	-2.039089	0.445569	0.747880
C	-4.678656	1.245325	-0.387154
C	4.235270	-2.995343	1.366655
C	-4.329383	2.539219	-0.017973
C	-5.995639	0.816525	-0.270410
C	4.444588	-4.255284	0.854966
C	4.492679	-3.302725	-1.315528
C	4.579634	-4.426215	-0.521660
C	-5.305093	3.392448	0.476603
C	-6.959227	1.682646	0.218954
C	-6.620472	2.972992	0.601372
H	4.651454	0.333278	-0.669129
H	2.559409	1.376133	-1.234478
H	2.397842	-0.385604	-1.197121
H	4.166694	2.536541	0.375506
H	3.476099	1.740189	1.790153
H	5.193754	1.557155	1.418522
H	0.528606	0.613603	-2.124019
H	-0.356191	0.483127	2.069222
H	-1.864109	0.534669	-2.623706
H	-2.762430	0.386763	1.551429
H	4.124346	-2.818678	2.427299
H	-3.308316	2.884062	-0.115344
H	-6.253014	-0.192683	-0.564600
H	4.503083	-5.105579	1.521763
H	4.587862	-3.379271	-2.392722
H	4.743090	-5.400646	-0.958689
H	-5.028126	4.398508	0.763526
H	-7.981979	1.340489	0.309371
H	-7.374138	3.644345	0.989878

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	1.405761
O1	C8	1.347296
O2	C5	1.423650
O2	C12	1.334679
O3	C11	1.369231
O3	C15	1.361215
N4	C12	1.314992
N4	C20	1.330811
C5	H25	1.094660
C5	C6	1.519413
C5	C7	1.516425
C6	H26	1.098546
C6	H27	1.094557
C7	H28	1.090124
C7	H30	1.089608
C7	H29	1.088965
C8	C9	1.389473
C8	C10	1.395649
C9	H31	1.081302
C9	C13	1.390916
C10	H32	1.082018
C10	C14	1.379599
C11	C13	1.380764
C11	C14	1.391280
C12	C16	1.400306
C13	H33	1.082120
C14	H34	1.082761
C15	C17	1.390125
C15	C18	1.389943
C16	C19	1.375896
C16	H35	1.080963
C17	H36	1.082116
C17	C22	1.387305
C18	C23	1.384971
C18	H37	1.082262
C19	H38	1.082147
C19	C21	1.393755
C20	C21	1.378411
C20	H39	1.084097
C21	H40	1.080383
C22	H41	1.082216
C22	C24	1.386266
C23	H42	1.082251
C23	C24	1.387801
C24	H43	1.081510

Total SCF energy

	Value	Units
Total Energy	-1054.05737015	Eh
Nuclear Repulsion	1849.59795199	Eh
Electronic Energy	-2903.65532214	Eh
One Electron Energy	-5105.36635939	Eh
Two Electron Energy	2201.71103725	Eh
Potential Energy	-2103.58512404	Eh
Kinetic Energy	1049.52775389	Eh
Virial Ratio	2.00431586
Dispersion correction	-0.017536907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78459	-5.10373	0.68086
y	4.49666	-4.65058	-0.15391
z	1.17971	-1.17210	0.00761
μ [Debye]			1.77438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05737015	Eh
Final Single Point Energy	-1054.07490706
Nuclear Repulsion	1849.59795199	Eh
Dispersion correction	-0.017536907	Eh

Report data

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