Pyriproxyfen_CONF206_gas

Title:	Pyriproxyfen_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349320
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_CONF206_gas
O	1.807354	1.162404	-0.186683
O	4.269770	-1.288472	0.771750
O	-3.416819	2.821882	0.243286
N	3.277955	-2.645071	-0.793079
C	3.755420	-0.140240	0.098804
C	2.309067	0.062996	0.534997
C	4.650378	1.023155	0.472210
C	0.512620	1.505392	-0.030926
C	0.039567	2.526797	-0.852184
C	-0.354238	0.912468	0.882169
C	-2.135597	2.350162	0.145472
C	4.029567	-2.507452	0.276037
C	-1.276084	2.941346	-0.769534
C	-1.671655	1.340882	0.970927
C	-4.463815	1.977174	0.037963
C	4.614411	-3.587473	0.947960
C	-5.684055	2.360631	0.583077
C	-4.367200	0.803603	-0.700927
C	4.382777	-4.849986	0.450887
C	3.068066	-3.871683	-1.263123
C	3.591810	-5.008806	-0.685155
C	-6.803637	1.570159	0.387117
C	-5.497531	0.019517	-0.882237
C	-6.718300	0.392587	-0.342592
H	3.774861	-0.302766	-0.982145
H	1.724179	-0.838319	0.321279
H	2.273748	0.248722	1.616975
H	4.300732	1.936677	-0.004919
H	4.660574	1.185700	1.550947
H	5.673939	0.843426	0.144862
H	0.713305	2.987119	-1.562761
H	-0.024585	0.120301	1.539954
H	-1.640057	3.731839	-1.412557
H	-2.335677	0.879184	1.690564
H	5.225390	-3.420051	1.823876
H	-5.745091	3.277316	1.154930
H	-3.424581	0.500400	-1.136831
H	4.817516	-5.711229	0.941031
H	2.442274	-3.937780	-2.145762
H	3.389831	-5.984421	-1.102971
H	-7.749379	1.875720	0.815228
H	-5.416942	-0.892186	-1.459730
H	-7.593366	-0.225724	-0.489173

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	1.407564
O1	C8	1.348420
O2	C5	1.426832
O2	C12	1.337663
O3	C11	1.368801
O3	C15	1.360842
N4	C12	1.314104
N4	C20	1.330253
C5	H25	1.093272
C5	C7	1.514553
C5	C6	1.524305
C6	H26	1.095508
C6	H27	1.098371
C7	H29	1.090962
C7	H28	1.088314
C7	H30	1.089558
C8	C9	1.393382
C8	C10	1.391670
C9	H31	1.082007
C9	C13	1.381890
C10	H32	1.081148
C10	C14	1.388166
C11	C13	1.387623
C11	C14	1.383931
C12	C16	1.399989
C13	H33	1.082051
C14	H34	1.082575
C15	C17	1.390386
C15	C18	1.390166
C16	C19	1.376472
C16	H35	1.080997
C17	H36	1.082152
C17	C22	1.384453
C18	H37	1.081885
C18	C23	1.387556
C19	H38	1.082118
C19	C21	1.393357
C20	H39	1.083991
C20	C21	1.378914
C21	H40	1.080366
C22	H41	1.082162
C22	C24	1.387960
C23	C24	1.385884
C23	H42	1.082218
C24	H43	1.081450

Total SCF energy

	Value	Units
Total Energy	-1054.05792014	Eh
Nuclear Repulsion	1834.42519029	Eh
Electronic Energy	-2888.48311043	Eh
One Electron Energy	-5074.81360626	Eh
Two Electron Energy	2186.33049583	Eh
Potential Energy	-2103.57788151	Eh
Kinetic Energy	1049.51996137	Eh
Virial Ratio	2.00432384
Dispersion correction	-0.017350613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96243	-4.43028	0.53214
y	-3.48030	2.47068	-1.00962
z	0.86351	-0.69312	0.17039
μ [Debye]			2.93303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05792014	Eh
Final Single Point Energy	-1054.07527075
Nuclear Repulsion	1834.42519029	Eh
Dispersion correction	-0.017350613	Eh

Report data

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