Imiprothrin_RR_CONF24_gas

Title:	Imiprothrin_RR_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460489
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_CONF24_gas
O	0.329061	1.363387	1.398879
O	-0.217552	-0.709838	0.751285
O	2.118772	2.302692	-0.935219
O	2.844252	-1.632444	1.255035
N	2.320155	0.481331	0.455468
N	3.112523	-1.031312	-0.950869
C	-2.480675	1.004755	-0.676137
C	-3.038750	0.143340	0.419326
C	-1.856712	1.034052	0.708132
C	-3.224627	2.249477	-1.095018
C	-1.758342	0.336187	-1.820185
C	-4.336357	0.421484	1.067362
C	-0.528322	0.433991	0.947773
C	-5.373492	-0.413885	1.153267
C	-6.631746	-0.008373	1.861351
C	-5.400338	-1.796244	0.575059
C	1.672575	0.989815	1.626261
C	2.425689	1.161236	-0.732352
C	2.765257	-0.847048	0.352002
C	2.994737	0.169405	-1.727961
C	3.783210	-2.214898	-1.415027
C	5.184361	-1.973554	-1.753488
C	6.327153	-1.756052	-2.046131
H	-2.774412	-0.904886	0.330845
H	-2.045454	1.941611	1.271796
H	-3.703025	2.758871	-0.259832
H	-2.543944	2.959377	-1.567730
H	-4.005027	2.001439	-1.816471
H	-1.286848	-0.601251	-1.533293
H	-2.465005	0.118296	-2.622963
H	-0.988030	0.994381	-2.229133
H	-4.444944	1.402144	1.521809
H	-7.492925	-0.050391	1.189707
H	-6.850730	-0.686304	2.690113
H	-6.569746	1.001867	2.264131
H	-5.593555	-2.538272	1.353461
H	-6.212123	-1.889952	-0.150555
H	-4.478794	-2.076497	0.070291
H	2.158181	1.905333	1.956402
H	1.755502	0.227450	2.401808
H	2.314168	0.058968	-2.577318
H	3.959290	0.519491	-2.108919
H	3.263203	-2.617796	-2.289056
H	3.711921	-2.968567	-0.629652
H	7.344108	-1.576338	-2.299710

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	1.342527
O1	C17	1.412901
O2	C13	1.201470
O3	C18	1.199281
O4	C19	1.199398
N5	C18	1.372707
N5	C17	1.431318
N5	C19	1.404782
N6	C20	1.435084
N6	C21	1.437407
N6	C19	1.360889
C7	C11	1.509170
C7	C9	1.518680
C7	C10	1.509390
C7	C8	1.501174
C8	H24	1.084657
C8	C9	1.507976
C8	C12	1.476854
C9	H25	1.084898
C9	C13	1.477200
C10	H27	1.091212
C10	H26	1.088982
C10	H28	1.091348
C11	H29	1.087844
C11	H30	1.091468
C11	H31	1.092629
C12	H32	1.086281
C12	C14	1.334492
C14	C16	1.498653
C14	C15	1.499675
C15	H33	1.092932
C15	H34	1.092882
C15	H35	1.089340
C16	H36	1.092634
C16	H37	1.092837
C16	H38	1.087463
C17	H40	1.090665
C17	H39	1.087649
C18	C20	1.516173
C20	H42	1.094555
C20	H41	1.093973
C21	H44	1.090831
C21	C22	1.461515
C21	H43	1.093920
C22	C23	1.199550
C23	H45	1.063389

Total SCF energy

	Value	Units
Total Energy	-1071.51701370	Eh
Nuclear Repulsion	1951.88760974	Eh
Electronic Energy	-3023.40462345	Eh
One Electron Energy	-5335.89855085	Eh
Two Electron Energy	2312.49392740	Eh
Potential Energy	-2138.45920928	Eh
Kinetic Energy	1066.94219558	Eh
Virial Ratio	2.00428778
Dispersion correction	-0.021636728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.96346	34.75851	-0.20495
y	-0.04528	0.06931	0.02403
z	-4.48148	3.65964	-0.82184
μ [Debye]			2.15380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5170137	Eh
Final Single Point Energy	-1071.53865043
Nuclear Repulsion	1951.88760974	Eh
Dispersion correction	-0.021636728	Eh

Report data

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