Pyriproxyfen_CONF305_gas

Title:	Pyriproxyfen_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349305
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_CONF305_gas
O	2.119368	2.037029	0.232179
O	2.642768	-0.832000	0.129225
O	-3.105399	1.664159	-1.464841
N	4.173776	-2.510128	0.451569
C	3.662494	0.139345	0.342299
C	3.224491	1.407914	-0.369852
C	3.911644	0.349403	1.825122
C	0.859849	1.863893	-0.228097
C	0.469204	0.964716	-1.213270
C	-0.102097	2.693394	0.349744
C	-1.808659	1.721611	-1.025812
C	2.935875	-2.132065	0.225035
C	-0.862863	0.897955	-1.604178
C	-1.423988	2.624007	-0.042025
C	-4.080266	1.277707	-0.597756
C	1.873602	-3.029054	0.059907
C	-5.380298	1.651515	-0.919772
C	-3.832843	0.522878	0.543114
C	2.156438	-4.373626	0.138191
C	4.428977	-3.813848	0.524040
C	3.465355	-4.789148	0.375964
C	-6.428047	1.269062	-0.099805
C	-4.894236	0.150978	1.356047
C	-6.193227	0.519493	1.044633
H	4.590692	-0.190679	-0.136628
H	4.049972	2.121658	-0.305338
H	3.057545	1.213640	-1.434322
H	4.276319	-0.565963	2.287022
H	4.670822	1.118413	1.973663
H	3.005151	0.665763	2.338923
H	1.171157	0.285264	-1.672332
H	0.202191	3.400880	1.109881
H	-1.163189	0.193587	-2.368963
H	-2.157407	3.277282	0.413412
H	0.872783	-2.661504	-0.120293
H	-5.558333	2.238667	-1.811188
H	-2.825427	0.222878	0.799468
H	1.363818	-5.100104	0.015516
H	5.461789	-4.082626	0.714327
H	3.723674	-5.835885	0.445107
H	-7.436921	1.564518	-0.356712
H	-4.696069	-0.436819	2.242878
H	-7.013747	0.227332	1.685647

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	1.406956
O1	C8	1.352116
O2	C12	1.336136
O2	C5	1.424343
O3	C15	1.360716
O3	C11	1.370249
N4	C20	1.330438
N4	C12	1.314020
C5	C7	1.518211
C5	C6	1.519300
C5	H25	1.095371
C6	H26	1.093166
C6	H27	1.094856
C7	H28	1.088225
C7	H29	1.090776
C7	H30	1.088947
C8	C10	1.395461
C8	C9	1.389852
C9	C13	1.389845
C9	H31	1.079412
C10	H32	1.082098
C10	C14	1.380469
C11	C14	1.389290
C11	C13	1.381103
C12	C16	1.400100
C13	H33	1.082232
C14	H34	1.082633
C15	C17	1.390507
C15	C18	1.390169
C16	H35	1.081297
C16	C19	1.376226
C17	H36	1.082158
C17	C22	1.384339
C18	H37	1.081945
C18	C23	1.387705
C19	C21	1.393721
C19	H38	1.082158
C20	C21	1.379023
C20	H39	1.084044
C21	H40	1.080355
C22	C24	1.388068
C22	H41	1.082184
C23	H42	1.082241
C23	C24	1.385698
C24	H43	1.081439

Total SCF energy

	Value	Units
Total Energy	-1054.05466361	Eh
Nuclear Repulsion	1891.39943265	Eh
Electronic Energy	-2945.45409627	Eh
One Electron Energy	-5188.91714331	Eh
Two Electron Energy	2243.46304705	Eh
Potential Energy	-2103.58166289	Eh
Kinetic Energy	1049.52699927	Eh
Virial Ratio	2.00431400
Dispersion correction	-0.018787879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61365	-4.99811	0.61554
y	-2.58039	1.90707	-0.67332
z	5.29359	-5.14590	0.14769
μ [Debye]			2.34902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05466361	Eh
Final Single Point Energy	-1054.07345149
Nuclear Repulsion	1891.39943265	Eh
Dispersion correction	-0.018787879	Eh

Report data

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