Pyriproxyfen_CONF171_gas

Title:	Pyriproxyfen_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349334
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_CONF171_gas
O	2.307844	1.743662	-1.127216
O	2.809821	-0.635237	0.378560
O	-2.824207	2.217841	0.809227
N	3.375582	-2.620900	-0.620525
C	3.847529	0.031964	-0.329734
C	3.464059	1.502176	-0.365465
C	5.192811	-0.163724	0.347118
C	1.078850	1.818325	-0.569714
C	0.047999	2.137871	-1.454189
C	0.778601	1.630462	0.774668
C	-1.548372	2.063987	0.333163
C	2.566962	-1.928709	0.149344
C	-1.253412	2.261492	-1.009830
C	-0.533711	1.749626	1.216188
C	-3.796977	1.359068	0.402647
C	1.434304	-2.472892	0.766189
C	-5.107332	1.750412	0.658078
C	-3.541616	0.138864	-0.212605
C	1.172499	-3.807082	0.554855
C	3.103076	-3.908149	-0.819606
C	2.023523	-4.555365	-0.256252
C	-6.155737	0.923147	0.295911
C	-4.605712	-0.675732	-0.574722
C	-5.914151	-0.293388	-0.327743
H	3.896137	-0.348611	-1.354090
H	3.387049	1.908783	0.649135
H	4.270288	2.047596	-0.861693
H	5.473356	-1.214824	0.345793
H	5.969930	0.385987	-0.185561
H	5.175344	0.190093	1.379030
H	0.282436	2.293690	-2.498997
H	1.536946	1.362574	1.494593
H	-2.040615	2.514382	-1.708666
H	-0.764213	1.597266	2.262566
H	0.793041	-1.850909	1.375189
H	-5.291784	2.701750	1.139789
H	-2.527405	-0.181756	-0.410155
H	0.306309	-4.266153	1.013063
H	3.794155	-4.443193	-1.460799
H	1.848882	-5.604841	-0.444177
H	-7.171553	1.237451	0.497112
H	-4.400464	-1.623451	-1.055361
H	-6.736138	-0.934988	-0.614399

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	1.405494
O1	C8	1.351595
O2	C12	1.335886
O2	C5	1.422559
O3	C11	1.370424
O3	C15	1.359809
N4	C12	1.313656
N4	C20	1.330753
C5	H25	1.093849
C5	C6	1.519819
C5	C7	1.518620
C6	H27	1.092580
C6	H26	1.095752
C7	H29	1.090799
C7	H30	1.091024
C7	H28	1.087896
C8	C9	1.395371
C8	C10	1.390254
C9	C13	1.380727
C9	H31	1.082065
C10	C14	1.389713
C10	H32	1.079418
C11	C13	1.389115
C11	C14	1.381337
C12	C16	1.399838
C13	H33	1.082596
C14	H34	1.082244
C15	C18	1.390195
C15	C17	1.391196
C16	H35	1.081186
C16	C19	1.375960
C17	H36	1.082179
C17	C22	1.383722
C18	C23	1.388163
C18	H37	1.081872
C19	C21	1.393580
C19	H38	1.082121
C20	H39	1.083970
C20	C21	1.379018
C21	H40	1.080377
C22	H41	1.082197
C22	C24	1.388260
C23	H42	1.082272
C23	C24	1.385351
C24	H43	1.081427

Total SCF energy

	Value	Units
Total Energy	-1054.05521599	Eh
Nuclear Repulsion	1918.60239707	Eh
Electronic Energy	-2972.65761306	Eh
One Electron Energy	-5243.30510772	Eh
Two Electron Energy	2270.64749466	Eh
Potential Energy	-2103.58178340	Eh
Kinetic Energy	1049.52656741	Eh
Virial Ratio	2.00431494
Dispersion correction	-0.019100337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43907	-6.85006	0.58901
y	-4.32152	3.68894	-0.63258
z	0.32270	-0.21994	0.10277
μ [Debye]			2.21246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05521599	Eh
Final Single Point Energy	-1054.07431632
Nuclear Repulsion	1918.60239707	Eh
Dispersion correction	-0.019100337	Eh

Report data

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