Imiprothrin_RS_CONF109_gas

Title:	Imiprothrin_RS_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460714
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF109_gas
O	0.343355	1.262315	-0.695591
O	1.778245	1.287027	1.030436
O	-1.364280	-0.090217	1.667924
O	-2.902368	2.628608	-1.649951
N	-1.836086	1.476414	0.053165
N	-3.920063	0.942155	-0.454647
C	3.614751	-0.482797	-0.693058
C	2.632334	-1.456743	-0.124058
C	2.132526	-0.197492	-0.819670
C	4.295631	-0.867966	-1.986479
C	4.498083	0.338954	0.212790
C	2.421403	-1.668513	1.331627
C	1.448292	0.847596	-0.034567
C	3.280511	-2.292495	2.137332
C	2.970049	-2.498254	3.589050
C	4.602236	-2.835047	1.685644
C	-0.556987	2.114566	-0.022542
C	-2.108778	0.406286	0.870201
C	-2.903134	1.777252	-0.802346
C	-3.531103	-0.008716	0.549248
C	-5.150883	0.860227	-1.193748
C	-5.263603	-0.380847	-1.956752
C	-5.351446	-1.412846	-2.561311
H	2.470988	-2.347313	-0.728092
H	1.704704	-0.348441	-1.803766
H	5.188329	-1.464800	-1.787364
H	3.644896	-1.455223	-2.635999
H	4.607927	0.017597	-2.542681
H	4.713475	1.308867	-0.238859
H	4.068139	0.511326	1.193710
H	5.450802	-0.176547	0.348669
H	1.480395	-1.325499	1.749092
H	2.001652	-2.081478	3.861198
H	2.966674	-3.560592	3.846065
H	3.727734	-2.027318	4.220451
H	5.422878	-2.364256	2.232735
H	4.669070	-3.906567	1.891038
H	4.781803	-2.688587	0.622251
H	-0.201530	2.347469	0.979829
H	-0.674282	3.030400	-0.598690
H	-3.549584	-1.039098	0.180604
H	-4.155932	0.042504	1.445389
H	-5.195350	1.718686	-1.865268
H	-6.001217	0.945958	-0.510816
H	-5.432043	-2.320408	-3.109855

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	C17	1.410653
O1	C13	1.352712
O2	C13	1.198416
O3	C18	1.198814
O4	C19	1.201350
N5	C17	1.431455
N5	C19	1.400355
N5	C18	1.373711
N6	C21	1.438020
N6	C19	1.361039
N6	C20	1.436402
C7	C9	1.514734
C7	C10	1.511585
C7	C11	1.508678
C7	C8	1.495819
C8	C9	1.522957
C8	C12	1.486054
C8	H24	1.088120
C9	C13	1.475389
C9	H25	1.083634
C10	H26	1.092139
C10	H27	1.090964
C10	H28	1.091380
C11	H29	1.091381
C11	H31	1.091732
C11	H30	1.084789
C12	C14	1.332884
C12	H32	1.085095
C14	C15	1.498736
C14	C16	1.498446
C15	H35	1.092948
C15	H33	1.088834
C15	H34	1.092991
C16	H38	1.088347
C16	H37	1.093073
C16	H36	1.092889
C17	H39	1.088734
C17	H40	1.088327
C18	C20	1.515997
C20	H41	1.094499
C20	H42	1.093665
C21	H44	1.093990
C21	H43	1.090811
C21	C22	1.461214
C22	C23	1.199262
C23	H45	1.063515

Total SCF energy

	Value	Units
Total Energy	-1071.51484702	Eh
Nuclear Repulsion	1941.99270900	Eh
Electronic Energy	-3013.50755603	Eh
One Electron Energy	-5316.36176920	Eh
Two Electron Energy	2302.85421317	Eh
Potential Energy	-2138.45973682	Eh
Kinetic Energy	1066.94488979	Eh
Virial Ratio	2.00428322
Dispersion correction	-0.021845153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.57366	-30.45071	-0.87705
y	-16.34384	15.49057	-0.85327
z	5.74971	-6.04175	-0.29203
μ [Debye]			3.19758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51484702	Eh
Final Single Point Energy	-1071.53669218
Nuclear Repulsion	1941.992709	Eh
Dispersion correction	-0.021845153	Eh

Report data

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