Pyriproxyfen_CONF409_gas

Title:	Pyriproxyfen_CONF409_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349293
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_CONF409_gas
O	1.770281	0.797597	0.525600
O	3.879676	-1.051891	0.902029
O	-3.322997	2.595309	-0.505787
N	3.894706	-2.325946	-1.008260
C	4.016582	0.129908	0.120140
C	2.692617	0.537751	-0.502926
C	4.589740	1.190822	1.040345
C	0.532726	1.218096	0.200769
C	0.087004	1.440700	-1.097098
C	-0.339531	1.442625	1.267398
C	-2.067968	2.104588	-0.259394
C	3.811368	-2.241744	0.301428
C	-1.214822	1.876830	-1.320355
C	-1.626524	1.885343	1.041509
C	-4.409905	1.841346	-0.187492
C	3.656326	-3.357482	1.133837
C	-4.359436	0.465772	0.004590
C	-5.621087	2.517193	-0.085671
C	3.595710	-4.596580	0.539311
C	3.836140	-3.532939	-1.566137
C	3.689593	-4.699971	-0.847420
C	-5.527340	-0.222510	0.301861
C	-6.777075	1.814724	0.207249
C	-6.738880	0.441422	0.406793
H	4.706806	-0.051662	-0.709546
H	2.867952	1.433699	-1.114209
H	2.330291	-0.251462	-1.170296
H	4.711952	2.128598	0.497965
H	3.941906	1.376155	1.895209
H	5.569606	0.889948	1.409225
H	0.730027	1.277440	-1.950671
H	0.010089	1.271633	2.277046
H	-1.560271	2.048997	-2.331318
H	-2.290759	2.064735	1.877319
H	3.588044	-3.231263	2.205215
H	-3.423826	-0.071010	-0.078757
H	-5.645957	3.588113	-0.239156
H	3.478239	-5.482937	1.148867
H	3.912013	-3.557376	-2.647295
H	3.646693	-5.655933	-1.348860
H	-5.482252	-1.293755	0.448501
H	-7.715435	2.348150	0.285173
H	-7.643574	-0.103302	0.639785

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	1.405734
O1	C8	1.346802
O2	C5	1.423637
O2	C12	1.334593
O3	C15	1.360566
O3	C11	1.369896
N4	C12	1.315035
N4	C20	1.330973
C5	H25	1.094420
C5	C6	1.519023
C5	C7	1.516847
C6	H26	1.098696
C6	H27	1.095226
C7	H28	1.090200
C7	H30	1.089374
C7	H29	1.088499
C8	C9	1.390208
C8	C10	1.396045
C9	H31	1.081073
C9	C13	1.390972
C10	H32	1.082064
C10	C14	1.379629
C11	C13	1.380351
C11	C14	1.391147
C12	C16	1.400648
C13	H33	1.082138
C14	H34	1.082575
C15	C18	1.390719
C15	C17	1.389837
C16	C19	1.375681
C16	H35	1.080946
C17	H36	1.081872
C17	C22	1.387841
C18	C23	1.384042
C18	H37	1.082149
C19	H38	1.082121
C19	C21	1.393746
C20	H39	1.084092
C20	C21	1.378403
C21	H40	1.080345
C22	C24	1.385513
C22	H41	1.082175
C23	H42	1.082190
C23	C24	1.388249
C24	H43	1.081425

Total SCF energy

	Value	Units
Total Energy	-1054.05762819	Eh
Nuclear Repulsion	1851.90826046	Eh
Electronic Energy	-2905.96588865	Eh
One Electron Energy	-5109.91777920	Eh
Two Electron Energy	2203.95189055	Eh
Potential Energy	-2103.58252344	Eh
Kinetic Energy	1049.52489525	Eh
Virial Ratio	2.00431884
Dispersion correction	-0.017495727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46796	-4.87993	0.58803
y	-1.54162	0.85013	-0.69150
z	0.47167	-0.56694	-0.09526
μ [Debye]			2.31990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05762819	Eh
Final Single Point Energy	-1054.07512391
Nuclear Repulsion	1851.90826046	Eh
Dispersion correction	-0.017495727	Eh

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