Pyriproxyfen_CONF480_gas

Title:	Pyriproxyfen_CONF480_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349277
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_CONF480_gas
O	1.924644	0.457828	-0.252309
O	3.913976	-1.085840	0.907421
O	-3.191741	2.463289	-0.367090
N	3.714943	-2.038912	-1.177201
C	4.195710	0.189798	0.342025
C	2.958491	1.059087	0.480699
C	5.369170	0.784571	1.095124
C	0.690116	0.996496	-0.227149
C	0.345373	2.154944	0.457254
C	-0.287030	0.318101	-0.957184
C	-1.926372	1.944491	-0.304233
C	3.525302	-2.098358	0.120537
C	-0.965696	2.618563	0.422746
C	-1.581935	0.790544	-1.001975
C	-4.250122	1.692052	0.003352
C	2.953698	-3.202848	0.761493
C	-4.147529	0.638141	0.904193
C	-5.484123	2.028777	-0.540789
C	2.568652	-4.269135	-0.019977
C	3.335410	-3.074078	-1.918100
C	2.756145	-4.214031	-1.398610
C	-5.286190	-0.077013	1.246090
C	-6.612009	1.309266	-0.183862
C	-6.520902	0.249476	0.707484
H	4.445537	0.082318	-0.715544
H	2.690548	1.153041	1.541743
H	3.178757	2.066251	0.102010
H	6.251838	0.155935	0.988811
H	5.614962	1.770146	0.699118
H	5.154521	0.890416	2.159335
H	1.075879	2.712043	1.027544
H	-0.010832	-0.579464	-1.495025
H	-1.235188	3.517810	0.960877
H	-2.328524	0.261115	-1.580296
H	2.819156	-3.202416	1.834090
H	-3.192693	0.374050	1.339255
H	-5.548888	2.853077	-1.238910
H	2.120163	-5.140597	0.438958
H	3.504144	-2.978813	-2.984887
H	2.462583	-5.029108	-2.044202
H	-5.201136	-0.896940	1.947254
H	-7.568936	1.576780	-0.612439
H	-7.402727	-0.314496	0.979035

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	1.402730
O1	C8	1.347166
O2	C5	1.423481
O2	C12	1.339943
O3	C11	1.369037
O3	C15	1.360957
N4	C20	1.328362
N4	C12	1.312868
C5	H25	1.091979
C5	C6	1.518422
C5	C7	1.515890
C6	H27	1.098318
C6	H26	1.098378
C7	H29	1.090226
C7	H28	1.088847
C7	H30	1.090790
C8	C9	1.388977
C8	C10	1.395702
C9	H31	1.081309
C9	C13	1.391055
C10	C14	1.379126
C10	H32	1.082211
C11	C13	1.380496
C11	C14	1.391788
C12	C16	1.399090
C13	H33	1.082061
C14	H34	1.082657
C15	C18	1.390047
C15	C17	1.390240
C16	C19	1.376925
C16	H35	1.081002
C17	H36	1.082005
C17	C22	1.387403
C18	C23	1.384637
C18	H37	1.082145
C19	H38	1.082224
C19	C21	1.392415
C20	H39	1.084242
C20	C21	1.380185
C21	H40	1.080425
C22	H41	1.082195
C22	C24	1.386075
C23	H42	1.082105
C23	C24	1.387787
C24	H43	1.081397

Total SCF energy

	Value	Units
Total Energy	-1054.05550367	Eh
Nuclear Repulsion	1878.31521974	Eh
Electronic Energy	-2932.37072341	Eh
One Electron Energy	-5162.82906288	Eh
Two Electron Energy	2230.45833947	Eh
Potential Energy	-2103.58463997	Eh
Kinetic Energy	1049.52913631	Eh
Virial Ratio	2.00431276
Dispersion correction	-0.017987041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.42160	-6.04907	0.37253
y	-0.56405	0.26185	-0.30219
z	3.61806	-3.29251	0.32555
μ [Debye]			1.47355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05550367	Eh
Final Single Point Energy	-1054.07349071
Nuclear Repulsion	1878.31521974	Eh
Dispersion correction	-0.017987041	Eh

Report data

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