Pyriproxyfen_CONF450_gas

Title:	Pyriproxyfen_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349283
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_CONF450_gas
O	0.998478	-0.546523	-0.213563
O	3.730872	-0.544091	0.269139
O	-4.058383	1.200462	1.053633
N	5.037525	-2.337337	-0.313150
C	3.214919	-0.495731	-1.056077
C	1.893332	0.235256	-0.960324
C	4.166903	0.232503	-1.989115
C	-0.230209	-0.054590	0.043701
C	-1.070629	-0.858126	0.811999
C	-0.695478	1.178158	-0.404139
C	-2.807711	0.792788	0.676769
C	4.613757	-1.488827	0.596927
C	-2.351615	-0.441322	1.118908
C	-1.977769	1.599868	-0.081094
C	-4.943787	1.609058	0.103660
C	5.045034	-1.512151	1.928686
C	-4.947244	1.107871	-1.192701
C	-5.895994	2.541551	0.495501
C	5.960462	-2.474263	2.288042
C	5.918266	-3.264532	0.053242
C	6.416719	-3.381044	1.333343
C	-5.905920	1.551803	-2.090878
C	-6.850613	2.970602	-0.411806
C	-6.859578	2.483312	-1.710292
H	3.045011	-1.510393	-1.426481
H	2.048303	1.217362	-0.494669
H	1.512105	0.406556	-1.975486
H	5.123120	-0.283307	-2.042389
H	3.756036	0.268622	-2.998763
H	4.343753	1.256764	-1.657539
H	-0.708708	-1.816164	1.161238
H	-0.076020	1.833147	-1.000691
H	-3.001682	-1.070053	1.713159
H	-2.324057	2.565601	-0.426701
H	4.659978	-0.793617	2.638371
H	-4.213301	0.375370	-1.501685
H	-5.881591	2.922039	1.508030
H	6.319039	-2.524420	3.307694
H	6.239672	-3.943897	-0.727785
H	7.135355	-4.149350	1.579024
H	-5.906281	1.156690	-3.097950
H	-7.588929	3.697715	-0.100532
H	-7.603311	2.824436	-2.417368

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	1.403422
O1	C8	1.348278
O2	C5	1.422935
O2	C12	1.333963
O3	C15	1.361374
O3	C11	1.368359
N4	C20	1.330278
N4	C12	1.314454
C5	C6	1.513309
C5	C7	1.518933
C5	H25	1.093438
C6	H26	1.097899
C6	H27	1.097830
C7	H30	1.091022
C7	H28	1.087773
C7	H29	1.090644
C8	C10	1.391655
C8	C9	1.393649
C9	H31	1.082031
C9	C13	1.381609
C10	H32	1.081024
C10	C14	1.387972
C11	C13	1.387998
C11	C14	1.383668
C12	C16	1.400045
C13	H33	1.082139
C14	H34	1.082589
C15	C18	1.389165
C15	C17	1.389875
C16	H35	1.080839
C16	C19	1.375792
C17	H36	1.081989
C17	C22	1.386671
C18	H37	1.081755
C18	C23	1.385131
C19	C21	1.393511
C19	H38	1.082027
C20	C21	1.378655
C20	H39	1.083901
C21	H40	1.080320
C22	C24	1.386369
C22	H41	1.081808
C23	H42	1.081987
C23	C24	1.386938
C24	H43	1.081416

Total SCF energy

	Value	Units
Total Energy	-1054.05766665	Eh
Nuclear Repulsion	1820.51464814	Eh
Electronic Energy	-2874.57231479	Eh
One Electron Energy	-5047.09030278	Eh
Two Electron Energy	2172.51798800	Eh
Potential Energy	-2103.60462855	Eh
Kinetic Energy	1049.54696190	Eh
Virial Ratio	2.00429776
Dispersion correction	-0.017026300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.46516	-5.74044	0.72472
y	2.30020	-2.20138	0.09882
z	-7.45275	7.11548	-0.33727
μ [Debye]			2.04727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05766665	Eh
Final Single Point Energy	-1054.07469295
Nuclear Repulsion	1820.51464814	Eh
Dispersion correction	-0.017026300	Eh

Report data

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