Imiprothrin_RR_CONF175_water

Title:	Imiprothrin_RR_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418530
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_RR_CONF175_water
O	0.398957	1.906308	0.882578
O	0.060053	1.017768	-1.142769
O	2.029532	0.009082	2.706806
O	3.099020	0.792421	-1.655130
N	2.440023	0.740677	0.570639
N	3.591385	-0.960794	-0.250845
C	-2.944621	1.701847	-0.612053
C	-2.722088	0.300738	-0.138235
C	-1.790788	1.411547	0.332066
C	-4.070611	2.520579	-0.026106
C	-2.700389	2.011118	-2.069109
C	-3.585773	-0.354328	0.862802
C	-0.384237	1.409663	-0.090062
C	-4.052249	-1.606621	0.817593
C	-4.913197	-2.139560	1.923359
C	-3.783033	-2.583546	-0.285544
C	1.791545	2.017160	0.648829
C	2.480345	-0.162737	1.599605
C	3.048982	0.233055	-0.582588
C	3.173741	-1.384243	1.064220
C	3.999855	-1.906976	-1.263068
C	2.867533	-2.589501	-1.885728
C	1.930560	-3.144060	-2.393234
H	-2.282320	-0.350441	-0.886074
H	-1.948003	1.746340	1.351055
H	-3.891535	3.583826	-0.194791
H	-5.016349	2.264844	-0.507677
H	-4.192209	2.375704	1.046312
H	-2.322658	3.026949	-2.199491
H	-2.004203	1.326044	-2.546321
H	-3.645278	1.941964	-2.611155
H	-3.856124	0.250251	1.723628
H	-4.469230	-3.033939	2.368296
H	-5.064418	-1.408525	2.717188
H	-5.894806	-2.438370	1.546880
H	-3.225281	-3.444468	0.091788
H	-4.722120	-2.977387	-0.681620
H	-3.224064	-2.165623	-1.120264
H	2.006554	2.575957	-0.260649
H	2.175214	2.573534	1.500161
H	4.015976	-1.668861	1.696302
H	2.469457	-2.221188	1.028194
H	4.665751	-2.635659	-0.800329
H	4.589376	-1.391283	-2.021346
H	1.098298	-3.634638	-2.846615

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	1.416414
O1	C13	1.343904
O2	C13	1.207960
O3	C18	1.207745
O4	C19	1.210678
N5	C17	1.433892
N5	C19	1.399444
N5	C18	1.369874
N6	C20	1.443306
N6	C21	1.444543
N6	C19	1.352601
C7	C11	1.509407
C7	C8	1.495704
C7	C10	1.510467
C7	C9	1.518870
C8	H24	1.084755
C8	C12	1.475513
C8	C9	1.523942
C9	H25	1.084039
C9	C13	1.468530
C10	H27	1.091665
C10	H26	1.091337
C10	H28	1.088970
C11	H29	1.091601
C11	H30	1.087075
C11	H31	1.091518
C12	H32	1.086106
C12	C14	1.337117
C14	C15	1.499324
C14	C16	1.497922
C15	H33	1.093156
C15	H34	1.089699
C15	H35	1.092968
C16	H36	1.093002
C16	H37	1.092644
C16	H38	1.088055
C17	H40	1.086978
C17	H39	1.088868
C18	C20	1.503167
C20	H41	1.090823
C20	H42	1.094436
C21	H43	1.090194
C21	C22	1.461403
C21	H44	1.090165
C22	C23	1.201256
C23	H45	1.067184

Solvation input


CPCM Dielectric	-0.05643545Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54023834	Eh
Nuclear Repulsion	1965.09305321	Eh
Electronic Energy	-3036.63329156	Eh
One Electron Energy	-5363.48778771	Eh
Two Electron Energy	2326.85449616	Eh
Potential Energy	-2138.40369147	Eh
Kinetic Energy	1066.86345312	Eh
Virial Ratio	2.00438368
Dispersion correction	-0.020860262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.40165	32.38547	-0.01618
y	-5.26810	4.08315	-1.18495
z	-0.86489	1.62419	0.75930
μ [Debye]			3.57744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54023834	Eh
Final Single Point Energy	-1071.56109861
CPCM Dielectric	-0.05643545	Eh
Nuclear Repulsion	1965.09305321	Eh
Dispersion correction	-0.020860262	Eh

Report data

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