Pyriproxyfen_CONF415_gas

Title:	Pyriproxyfen_CONF415_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349291
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_CONF415_gas
O	1.625652	0.630377	0.394492
O	3.897902	-1.015172	0.987061
O	-3.420251	2.255635	-1.065211
N	4.160431	-2.381326	-0.838862
C	3.937096	0.125285	0.134419
C	2.607807	0.338145	-0.567913
C	4.344309	1.300451	1.001927
C	0.395022	0.988359	-0.021517
C	-0.481621	1.444427	0.963706
C	-0.040280	0.936117	-1.340541
C	-2.189648	1.795827	-0.685009
C	4.015050	-2.235882	0.460201
C	-1.759299	1.850893	0.637257
C	-1.333073	1.331779	-1.663973
C	-4.534995	1.848103	-0.399313
C	3.983471	-3.314113	1.353927
C	-5.590480	2.749716	-0.340394
C	-4.660774	0.583872	0.165600
C	4.117317	-4.580628	0.833093
C	4.289811	-3.613415	-1.324774
C	4.277077	-4.747712	-0.541385
C	-6.772080	2.384261	0.283117
C	-5.848105	0.235307	0.792689
C	-6.906886	1.128404	0.857981
H	4.681969	-0.028046	-0.652328
H	2.725321	1.172382	-1.273506
H	2.345185	-0.550524	-1.151316
H	3.645144	1.459411	1.820681
H	5.336365	1.140047	1.422369
H	4.379011	2.212045	0.404762
H	-0.140796	1.490377	1.989802
H	0.604709	0.584728	-2.133840
H	-2.419522	2.218044	1.412598
H	-1.669693	1.289080	-2.691427
H	3.857769	-3.140224	2.413370
H	-5.477325	3.729416	-0.786101
H	-3.845077	-0.125775	0.115781
H	4.098403	-5.439561	1.491137
H	4.406806	-3.686930	-2.400059
H	4.384345	-5.726890	-0.985076
H	-7.590160	3.091486	0.326049
H	-5.943398	-0.750264	1.229823
H	-7.828876	0.847751	1.348643

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	1.405792
O1	C8	1.347466
O2	C5	1.424492
O2	C12	1.334705
O3	C15	1.360940
O3	C11	1.367611
N4	C12	1.315239
N4	C20	1.330749
C5	H25	1.094220
C5	C6	1.518417
C5	C7	1.516380
C6	H26	1.098919
C6	H27	1.095017
C7	H30	1.090327
C7	H28	1.088328
C7	H29	1.089347
C8	C9	1.395409
C8	C10	1.389979
C9	C13	1.379944
C9	H31	1.082195
C10	H32	1.081114
C10	C14	1.390133
C11	C13	1.391625
C11	C14	1.381098
C12	C16	1.400830
C13	H33	1.082519
C14	H34	1.082034
C15	C17	1.389398
C15	C18	1.390405
C16	H35	1.080952
C16	C19	1.375952
C17	C22	1.385100
C17	H36	1.082253
C18	C23	1.387261
C18	H37	1.082332
C19	H38	1.082195
C19	C21	1.393783
C20	H39	1.084126
C20	C21	1.378583
C21	H40	1.080351
C22	H41	1.082250
C22	C24	1.387738
C23	H42	1.082366
C23	C24	1.386688
C24	H43	1.081472

Total SCF energy

	Value	Units
Total Energy	-1054.05736712	Eh
Nuclear Repulsion	1841.93512095	Eh
Electronic Energy	-2895.99248807	Eh
One Electron Energy	-5090.00918718	Eh
Two Electron Energy	2194.01669911	Eh
Potential Energy	-2103.58383972	Eh
Kinetic Energy	1049.52647260	Eh
Virial Ratio	2.00431708
Dispersion correction	-0.017420243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28179	-4.74878	0.53301
y	-0.35020	-0.25303	-0.60323
z	1.64907	-1.59827	0.05081
μ [Debye]			2.05014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05736712	Eh
Final Single Point Energy	-1054.07478736
Nuclear Repulsion	1841.93512095	Eh
Dispersion correction	-0.017420243	Eh

Report data

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