Imiprothrin_RR_CONF144_water

Title:	Imiprothrin_RR_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460645
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_CONF144_water
O	0.566565	1.801473	1.277655
O	0.352807	1.665431	-0.944984
O	3.448964	1.865085	-1.341008
O	2.020900	-0.598718	2.213127
N	2.661718	0.946496	0.617724
N	3.253644	-1.176136	0.353294
C	-2.714624	1.494137	-0.352769
C	-2.178528	0.101915	-0.405090
C	-1.497358	1.124730	0.482294
C	-3.971943	1.757481	0.438430
C	-2.589596	2.372887	-1.572112
C	-2.863626	-1.053360	0.231448
C	-0.131855	1.556068	0.156733
C	-3.898970	-1.704191	-0.304380
C	-4.531289	-2.870479	0.390520
C	-4.513515	-1.333612	-1.618439
C	1.954576	2.066404	1.170023
C	3.250335	0.916681	-0.622951
C	2.584370	-0.330970	1.174867
C	3.602583	-0.520143	-0.885805
C	2.983948	-2.597876	0.388019
C	1.702137	-2.928601	-0.232551
C	0.641961	-3.170016	-0.743183
H	-1.628508	-0.126795	-1.315182
H	-1.691025	1.024646	1.544444
H	-4.032035	2.810284	0.720248
H	-4.854783	1.524969	-0.160973
H	-4.024802	1.164592	1.350736
H	-2.454983	3.419751	-1.293808
H	-1.769852	2.087575	-2.226817
H	-3.509402	2.306250	-2.156551
H	-2.479912	-1.385709	1.191899
H	-4.040805	-3.101162	1.336158
H	-5.587164	-2.675334	0.594802
H	-4.498446	-3.765643	-0.235645
H	-5.576358	-1.110458	-1.496550
H	-4.041092	-0.471567	-2.087095
H	-4.455924	-2.170199	-2.319765
H	2.158806	2.942739	0.556328
H	2.286173	2.262967	2.185780
H	3.011413	-0.888046	-1.730575
H	4.659415	-0.630561	-1.131656
H	3.004094	-2.943329	1.421329
H	3.794454	-3.115230	-0.125342
H	-0.296175	-3.392628	-1.201497

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	1.417162
O1	C13	1.343309
O2	C13	1.208569
O3	C18	1.206039
O4	C19	1.211268
N5	C19	1.395819
N5	C17	1.435018
N5	C18	1.373548
N6	C19	1.355439
N6	C21	1.447510
N6	C20	1.444802
C7	C8	1.492789
C7	C11	1.508188
C7	C10	1.508707
C7	C9	1.521686
C8	H24	1.087703
C8	C12	1.486338
C8	C9	1.515781
C9	C13	1.468551
C9	H25	1.084291
C10	H27	1.092132
C10	H26	1.091525
C10	H28	1.089318
C11	H29	1.091558
C11	H30	1.087208
C11	H31	1.091812
C12	H32	1.086351
C12	C14	1.335152
C14	C16	1.497246
C14	C15	1.497645
C15	H35	1.092923
C15	H33	1.089963
C15	H34	1.093016
C16	H38	1.093185
C16	H36	1.092836
C16	H37	1.089010
C17	H39	1.089171
C17	H40	1.086442
C18	C20	1.502543
C20	H41	1.094747
C20	H42	1.090655
C21	C22	1.462028
C21	H43	1.089712
C21	H44	1.090007
C22	C23	1.201249
C23	H45	1.067571

Solvation input


CPCM Dielectric	-0.05116747Eh
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	-1071.53759173	Eh
Nuclear Repulsion	2012.56774836	Eh
Electronic Energy	-3084.10534009	Eh
One Electron Energy	-5458.24372381	Eh
Two Electron Energy	2374.13838371	Eh
Potential Energy	-2138.41466121	Eh
Kinetic Energy	1066.87706947	Eh
Virial Ratio	2.00436838
Dispersion correction	-0.023555966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.83984	33.46917	-0.37068
y	-6.08745	4.66453	-1.42292
z	-6.05607	5.94002	-0.11606
μ [Debye]			3.74910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53759173	Eh
Final Single Point Energy	-1071.5611477
CPCM Dielectric	-0.05116747	Eh
Nuclear Repulsion	2012.56774836	Eh
Dispersion correction	-0.023555966	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License