Pyriproxyfen_CONF303_gas

Title:	Pyriproxyfen_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349306
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_CONF303_gas
O	2.270743	1.662609	0.462935
O	3.618667	-0.838588	0.206415
O	-3.166392	2.482557	0.254545
N	2.470180	-2.773874	-0.239848
C	3.003602	-0.218928	-0.918651
C	3.050722	1.275451	-0.639826
C	3.745968	-0.554996	-2.199697
C	0.935576	1.810294	0.326635
C	0.227363	1.651656	-0.861266
C	0.241797	2.168764	1.481439
C	-1.823790	2.217644	0.260568
C	3.299329	-2.095402	0.521692
C	-1.144021	1.864640	-0.892210
C	-1.125824	2.363909	1.450663
C	-4.036095	1.553323	-0.228173
C	3.887656	-2.623487	1.677558
C	-5.252453	2.029105	-0.703450
C	-3.771971	0.188438	-0.226009
C	3.567043	-3.915443	2.025100
C	2.168141	-4.020303	0.113522
C	2.684137	-4.643606	1.229890
C	-6.201370	1.138009	-1.175938
C	-4.730539	-0.690284	-0.709008
C	-5.945711	-0.225873	-1.187542
H	1.968283	-0.561555	-1.003216
H	4.074743	1.565010	-0.395363
H	2.773654	1.827989	-1.545142
H	4.781761	-0.213975	-2.162269
H	3.741534	-1.628632	-2.376616
H	3.264002	-0.079274	-3.054995
H	0.717312	1.371920	-1.783468
H	0.789295	2.289999	2.406783
H	-1.678775	1.748107	-1.826224
H	-1.656957	2.640627	2.351945
H	4.562522	-2.021225	2.269535
H	-5.445075	3.093948	-0.697090
H	-2.832125	-0.191838	0.151700
H	3.998510	-4.358292	2.913206
H	1.477862	-4.541715	-0.539803
H	2.408805	-5.659691	1.472641
H	-7.145633	1.516020	-1.545346
H	-4.520384	-1.751829	-0.704144
H	-6.686675	-0.918480	-1.562562

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	C8	1.350207
O1	C6	1.405112
O2	C5	1.424099
O2	C12	1.334525
O3	C11	1.368501
O3	C15	1.361204
N4	C12	1.314441
N4	C20	1.330294
C5	C6	1.520899
C5	H25	1.093814
C5	C7	1.518265
C6	H26	1.091891
C6	H27	1.096203
C7	H29	1.088124
C7	H30	1.090934
C7	H28	1.091129
C8	C9	1.392063
C8	C10	1.394060
C9	C13	1.388169
C9	H31	1.081091
C10	H32	1.081995
C10	C14	1.381816
C11	C14	1.387399
C11	C13	1.384050
C12	C16	1.400367
C13	H33	1.082554
C14	H34	1.082120
C15	C18	1.390208
C15	C17	1.389886
C16	C19	1.375765
C16	H35	1.081018
C17	H36	1.082143
C17	C22	1.384825
C18	C23	1.387189
C18	H37	1.081936
C19	H38	1.082133
C19	C21	1.393594
C20	H39	1.084061
C20	C21	1.378781
C21	H40	1.080354
C22	C24	1.387685
C22	H41	1.082122
C23	H42	1.082158
C23	C24	1.386115
C24	H43	1.081375

Total SCF energy

	Value	Units
Total Energy	-1054.05585159	Eh
Nuclear Repulsion	1885.38584808	Eh
Electronic Energy	-2939.44169967	Eh
One Electron Energy	-5176.81853552	Eh
Two Electron Energy	2237.37683585	Eh
Potential Energy	-2103.58424378	Eh
Kinetic Energy	1049.52839219	Eh
Virial Ratio	2.00431380
Dispersion correction	-0.018045733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.58119	-4.02920	0.55199
y	-5.44255	4.75156	-0.69099
z	-6.91645	6.62614	-0.29031
μ [Debye]			2.36598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05585159	Eh
Final Single Point Energy	-1054.07389732
Nuclear Repulsion	1885.38584808	Eh
Dispersion correction	-0.018045733	Eh

Report data

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