Pyriproxyfen_CONF148_gas

Title:	Pyriproxyfen_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349350
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_CONF148_gas
O	2.300412	2.087664	0.135396
O	3.612354	-1.232102	0.616788
O	-3.164128	2.726648	0.241391
N	2.457805	-2.897933	-0.458709
C	2.896373	-0.257311	-0.140279
C	2.978534	1.003673	0.720683
C	3.510158	-0.065654	-1.513030
C	0.950993	2.153504	0.198441
C	0.361408	3.206814	-0.496885
C	0.138104	1.274265	0.907659
C	-1.816690	2.493635	0.215438
C	3.369196	-2.530677	0.413533
C	-1.010864	3.370520	-0.496193
C	-1.238428	1.451231	0.919713
C	-4.034585	1.730670	-0.078457
C	4.116208	-3.439519	1.172478
C	-5.313463	1.830510	0.456539
C	-3.711004	0.676102	-0.924560
C	3.871580	-4.781161	0.985467
C	2.232170	-4.198019	-0.625109
C	2.906730	-5.183755	0.064348
C	-6.265134	0.874140	0.144764
C	-4.673759	-0.277542	-1.221265
C	-5.951287	-0.188602	-0.690634
H	1.855485	-0.573490	-0.253952
H	2.618619	0.798239	1.735287
H	4.019799	1.320360	0.808651
H	3.423629	-0.974563	-2.105490
H	2.994549	0.730247	-2.049189
H	4.564675	0.204753	-1.437601
H	0.991964	3.894759	-1.044715
H	0.549152	0.444128	1.465256
H	-1.462040	4.188397	-1.042485
H	-1.856784	0.763337	1.482046
H	4.855524	-3.085759	1.877354
H	-5.551935	2.658552	1.111112
H	-2.721128	0.595580	-1.353790
H	4.429248	-5.515369	1.552099
H	1.473241	-4.455240	-1.355134
H	2.689178	-6.227585	-0.109570
H	-7.258479	0.958455	0.565626
H	-4.416563	-1.095997	-1.880857
H	-6.695067	-0.937108	-0.927263

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	1.406217
O1	C8	1.352494
O2	C5	1.426884
O2	C12	1.336688
O3	C11	1.367683
O3	C15	1.360871
N4	C12	1.313894
N4	C20	1.329971
C5	C6	1.529080
C5	H25	1.093773
C5	C7	1.515886
C6	H27	1.091907
C6	H26	1.095976
C7	H28	1.088399
C7	H30	1.091245
C7	H29	1.089393
C8	C10	1.391704
C8	C9	1.393036
C9	H31	1.082121
C9	C13	1.382002
C10	C14	1.387913
C10	H32	1.081204
C11	C14	1.384556
C11	C13	1.387336
C12	C16	1.400007
C13	H33	1.082089
C14	H34	1.082488
C15	C17	1.389862
C15	C18	1.390219
C16	C19	1.376524
C16	H35	1.081011
C17	H36	1.082122
C17	C22	1.384747
C18	H37	1.081932
C18	C23	1.387216
C19	H38	1.082186
C19	C21	1.393369
C20	H39	1.084008
C20	C21	1.379151
C21	H40	1.080351
C22	C24	1.387736
C22	H41	1.082113
C23	C24	1.386203
C23	H42	1.082164
C24	H43	1.081417

Total SCF energy

	Value	Units
Total Energy	-1054.05579479	Eh
Nuclear Repulsion	1868.78786865	Eh
Electronic Energy	-2922.84366344	Eh
One Electron Energy	-5143.47456172	Eh
Two Electron Energy	2220.63089829	Eh
Potential Energy	-2103.57716139	Eh
Kinetic Energy	1049.52136660	Eh
Virial Ratio	2.00432047
Dispersion correction	-0.018186805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13077	-3.62943	0.50135
y	-5.88496	4.86638	-1.01858
z	-3.13643	3.28919	0.15276
μ [Debye]			2.91165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05579479	Eh
Final Single Point Energy	-1054.07398159
Nuclear Repulsion	1868.78786865	Eh
Dispersion correction	-0.018186805	Eh

Report data

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