Imiprothrin_RS_CONF131_gas

Title:	Imiprothrin_RS_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418457
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF131_gas
O	0.068798	0.565124	-0.021439
O	1.856372	1.321480	1.072982
O	-2.515069	-0.349015	2.059350
O	-2.334421	2.496108	-1.500880
N	-2.096075	1.183385	0.392630
N	-4.019424	1.144281	-0.697834
C	3.527728	-0.412997	-0.908659
C	3.103467	-1.414186	0.121028
C	2.068603	-0.481227	-0.513142
C	3.836169	-0.950601	-2.287259
C	4.403694	0.756140	-0.528484
C	3.490138	-1.324275	1.540124
C	1.377589	0.561901	0.271372
C	3.921946	-2.334356	2.300429
C	4.288938	-2.102189	3.736671
C	4.090559	-3.753906	1.846723
C	-0.737544	1.492310	0.687123
C	-2.846680	0.257027	1.080985
C	-2.777065	1.700264	-0.718232
C	-4.172902	0.176186	0.351870
C	-4.978852	1.327163	-1.753389
C	-5.196696	0.107324	-2.527264
C	-5.384049	-0.906046	-3.140737
H	3.007328	-2.426203	-0.255806
H	1.417495	-0.963576	-1.232753
H	4.875310	-1.279882	-2.345330
H	3.205590	-1.802415	-2.546864
H	3.685656	-0.183661	-3.049224
H	4.275511	1.574569	-1.238785
H	4.207420	1.149357	0.463053
H	5.449744	0.447052	-0.565430
H	3.419799	-0.348241	2.004366
H	4.149434	-1.063603	4.033475
H	3.683929	-2.724086	4.401591
H	5.332312	-2.369061	3.924794
H	5.126603	-4.076069	1.977540
H	3.478394	-4.426804	2.452566
H	3.829015	-3.920501	0.804388
H	-0.578889	1.407612	1.761878
H	-0.524436	2.512251	0.367727
H	-4.330106	-0.836789	-0.031972
H	-4.997474	0.412949	1.029954
H	-4.615378	2.124731	-2.402927
H	-5.931847	1.666282	-1.336349
H	-5.544595	-1.799099	-3.695651

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	C13	1.341150
O1	C17	1.418422
O2	C13	1.203649
O3	C18	1.197686
O4	C19	1.200766
N5	C17	1.423997
N5	C19	1.401758
N5	C18	1.376728
N6	C19	1.361245
N6	C21	1.438104
N6	C20	1.436190
C7	C9	1.513319
C7	C10	1.511520
C7	C11	1.509547
C7	C8	1.497542
C8	C9	1.530858
C8	C12	1.473578
C8	H24	1.084170
C9	H25	1.083717
C9	C13	1.476848
C10	H26	1.091610
C10	H28	1.091532
C10	H27	1.091152
C11	H31	1.091385
C11	H30	1.084568
C11	H29	1.091231
C12	H32	1.083102
C12	C14	1.335959
C14	C15	1.500459
C14	C16	1.499801
C15	H35	1.093270
C15	H34	1.093120
C15	H33	1.089135
C16	H36	1.092835
C16	H38	1.087484
C16	H37	1.092970
C17	H40	1.089820
C17	H39	1.089699
C18	C20	1.515589
C20	H42	1.093514
C20	H41	1.094608
C21	H43	1.090930
C21	H44	1.094131
C21	C22	1.460940
C22	C23	1.199320
C23	H45	1.063602

Total SCF energy

	Value	Units
Total Energy	-1071.51808512	Eh
Nuclear Repulsion	1896.08200029	Eh
Electronic Energy	-2967.60008540	Eh
One Electron Energy	-5224.21177230	Eh
Two Electron Energy	2256.61168690	Eh
Potential Energy	-2138.44235369	Eh
Kinetic Energy	1066.92426857	Eh
Virial Ratio	2.00430566
Dispersion correction	-0.019600160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74153	-31.71993	-0.97840
y	-15.31067	14.52611	-0.78456
z	2.91346	-3.53288	-0.61943
μ [Debye]			3.55534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51808512	Eh
Final Single Point Energy	-1071.53768528
Nuclear Repulsion	1896.08200029	Eh
Dispersion correction	-0.019600160	Eh

Report data

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