Pyriproxyfen_CONF151_gas

Title:	Pyriproxyfen_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349347
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_CONF151_gas
O	2.343154	2.091156	-0.241911
O	3.575138	-1.152553	0.728206
O	-3.119731	2.749268	-0.114691
N	2.387345	-2.907490	-0.149815
C	2.921379	-0.270254	-0.182969
C	3.028650	1.100751	0.484866
C	3.578553	-0.299959	-1.548922
C	0.994898	2.170872	-0.161072
C	0.198812	1.409793	0.689846
C	0.388801	3.108019	-0.994698
C	-1.771887	2.515952	-0.133762
C	3.283589	-2.456641	0.698652
C	-1.176957	1.590001	0.706405
C	-0.983494	3.274339	-0.986967
C	-3.984829	1.704096	-0.229653
C	3.964890	-3.277799	1.605076
C	-3.688599	0.549734	-0.945794
C	-5.225660	1.851860	0.377303
C	3.668854	-4.622134	1.596842
C	2.111185	-4.208458	-0.142465
C	2.717992	-5.112322	0.703959
C	-4.641104	-0.453808	-1.041082
C	-6.168950	0.843662	0.266314
C	-5.882062	-0.316722	-0.438146
H	1.871384	-0.560280	-0.282581
H	2.685779	1.048828	1.524325
H	4.072483	1.420418	0.508201
H	3.117722	0.438706	-2.203915
H	4.643048	-0.070728	-1.476958
H	3.462236	-1.276225	-2.015934
H	0.622871	0.672073	1.356720
H	1.005855	3.702490	-1.655580
H	-1.781233	0.995572	1.379671
H	-1.448184	4.000231	-1.641217
H	4.694102	-2.856433	2.282818
H	-2.727086	0.430740	-1.427723
H	-5.442022	2.756915	0.929597
H	4.173267	-5.290036	2.282850
H	1.367733	-4.537009	-0.859666
H	2.460990	-6.161081	0.668539
H	-4.406257	-1.350865	-1.598968
H	-7.133402	0.965708	0.741509
H	-6.618238	-1.104988	-0.517330

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	1.406773
O1	C8	1.353028
O2	C5	1.426917
O2	C12	1.336608
O3	C11	1.368022
O3	C15	1.361615
N4	C12	1.313931
N4	C20	1.329976
C5	C6	1.528779
C5	H25	1.093859
C5	C7	1.516109
C6	H26	1.095779
C6	H27	1.091934
C7	H30	1.088451
C7	H28	1.089499
C7	H29	1.091272
C8	C9	1.391781
C8	C10	1.393029
C9	C13	1.387620
C9	H31	1.081100
C10	H32	1.082089
C10	C14	1.382359
C11	C13	1.384633
C11	C14	1.387326
C12	C16	1.400027
C13	H33	1.082489
C14	H34	1.082081
C15	C18	1.389205
C15	C17	1.390382
C16	C19	1.376569
C16	H35	1.081034
C17	H36	1.082092
C17	C22	1.386882
C18	H37	1.082112
C18	C23	1.385127
C19	C21	1.393436
C19	H38	1.082189
C20	C21	1.378992
C20	H39	1.083994
C21	H40	1.080370
C22	C24	1.386471
C22	H41	1.082174
C23	C24	1.387465
C23	H42	1.082069
C24	H43	1.081475

Total SCF energy

	Value	Units
Total Energy	-1054.05568576	Eh
Nuclear Repulsion	1873.19826400	Eh
Electronic Energy	-2927.25394976	Eh
One Electron Energy	-5152.31338419	Eh
Two Electron Energy	2225.05943443	Eh
Potential Energy	-2103.57805232	Eh
Kinetic Energy	1049.52236656	Eh
Virial Ratio	2.00431941
Dispersion correction	-0.018230207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23376	-3.76654	0.46722
y	-6.35460	5.34917	-1.00544
z	-2.19477	2.49523	0.30047
μ [Debye]			2.91973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05568576	Eh
Final Single Point Energy	-1054.07391597
Nuclear Repulsion	1873.198264	Eh
Dispersion correction	-0.018230207	Eh

Report data

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