Imiprothrin_RR_CONF325_gas

Title:	Imiprothrin_RR_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460508
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_RR_CONF325_gas
O	-0.037933	0.887539	0.586609
O	-0.540290	2.339446	2.203009
O	2.336535	1.686674	-1.664364
O	2.052383	-1.809258	1.248171
N	2.063986	0.167911	0.042287
N	2.884317	-1.659999	-0.896084
C	-2.709653	2.012451	-0.603083
C	-2.772509	0.569002	-0.222809
C	-2.284825	1.579649	0.790509
C	-3.993397	2.805551	-0.667155
C	-1.685652	2.470113	-1.613759
C	-4.067812	-0.131055	-0.017830
C	-0.890974	1.660588	1.275418
C	-4.313941	-1.045161	0.921581
C	-5.653011	-1.710281	1.027952
C	-3.299187	-1.487413	1.930937
C	1.328574	0.972377	0.958592
C	2.469123	0.588680	-1.202746
C	2.310396	-1.196980	0.248277
C	3.117843	-0.615592	-1.854624
C	3.460816	-2.973845	-1.002751
C	4.921480	-2.940940	-1.023795
C	6.119226	-2.892558	-1.060418
H	-1.988968	-0.044270	-0.659774
H	-2.985442	1.847900	1.573143
H	-4.716488	2.490564	0.084966
H	-3.794860	3.867148	-0.512409
H	-4.464769	2.697508	-1.646476
H	-2.111450	2.418330	-2.617689
H	-1.397936	3.507532	-1.434805
H	-0.777856	1.871342	-1.614376
H	-4.862292	0.111317	-0.718397
H	-6.093440	-1.549498	2.015182
H	-6.356060	-1.340497	0.282448
H	-5.565528	-2.792020	0.899907
H	-3.637139	-1.263517	2.945947
H	-3.159617	-2.570189	1.884811
H	-2.325473	-1.023824	1.791362
H	1.684191	2.000930	0.900544
H	1.481638	0.592357	1.968118
H	2.655543	-0.819690	-2.824065
H	4.183995	-0.428222	-2.019830
H	3.093656	-3.467016	-1.907366
H	3.109840	-3.563749	-0.155041
H	7.182101	-2.859338	-1.080285

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	1.418771
O1	C13	1.341544
O2	C13	1.201771
O3	C18	1.198441
O4	C19	1.200518
N5	C18	1.375242
N5	C17	1.423942
N5	C19	1.402169
N6	C21	1.438722
N6	C19	1.361372
N6	C20	1.436704
C7	C11	1.509801
C7	C10	1.510335
C7	C8	1.494023
C7	C9	1.519834
C8	C9	1.511971
C8	H24	1.086728
C8	C12	1.486575
C9	H25	1.084130
C9	C13	1.478008
C10	H27	1.091032
C10	H28	1.092215
C10	H26	1.089846
C11	H30	1.091349
C11	H29	1.091724
C11	H31	1.087484
C12	H32	1.086617
C12	C14	1.333665
C14	C15	1.498936
C14	C16	1.498036
C15	H33	1.092910
C15	H34	1.089401
C15	H35	1.092798
C16	H38	1.087435
C16	H37	1.092708
C16	H36	1.092971
C17	H39	1.089841
C17	H40	1.089489
C18	C20	1.515273
C20	H42	1.095025
C20	H41	1.093249
C21	C22	1.461186
C21	H44	1.090772
C21	H43	1.093779
C22	C23	1.199282
C23	H45	1.063580

Total SCF energy

	Value	Units
Total Energy	-1071.51731193	Eh
Nuclear Repulsion	1944.76589384	Eh
Electronic Energy	-3016.28320577	Eh
One Electron Energy	-5321.26254076	Eh
Two Electron Energy	2304.97933500	Eh
Potential Energy	-2138.45520911	Eh
Kinetic Energy	1066.93789719	Eh
Virial Ratio	2.00429211
Dispersion correction	-0.021653973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.10132	29.35634	0.25502
y	-0.28547	-0.86462	-1.15009
z	-2.49050	1.20243	-1.28807
μ [Debye]			4.43677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51731193	Eh
Final Single Point Energy	-1071.5389659
Nuclear Repulsion	1944.76589384	Eh
Dispersion correction	-0.021653973	Eh

Report data

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