Imiprothrin_RR_CONF128_octanol

Title:	Imiprothrin_RR_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460534
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_CONF128_octanol
O	-0.098359	-1.054528	0.501640
O	-1.513886	-1.364106	-1.213322
O	1.281638	0.124650	-2.174501
O	3.345154	-1.616877	1.496387
N	2.062536	-1.000215	-0.333126
N	3.966492	0.053330	0.037875
C	-2.476594	1.477085	-0.211621
C	-3.483311	0.425561	0.150458
C	-2.029145	0.213968	0.510738
C	-2.405286	2.752971	0.591712
C	-2.151766	1.683882	-1.670428
C	-4.469591	0.612051	1.233737
C	-1.229280	-0.810017	-0.182075
C	-5.786238	0.390431	1.158964
C	-6.670194	0.622840	2.347642
C	-6.507140	-0.086631	-0.064828
C	0.925762	-1.834204	-0.092296
C	2.127686	-0.070419	-1.337552
C	3.171727	-0.922818	0.520916
C	3.445506	0.638501	-1.171154
C	5.288234	0.338641	0.537377
C	6.332275	-0.180666	-0.346248
C	7.173906	-0.592907	-1.097785
H	-3.818353	-0.166448	-0.694810
H	-1.760570	0.363594	1.551087
H	-1.432339	3.231075	0.460391
H	-3.166692	3.460123	0.256126
H	-2.548793	2.594215	1.659758
H	-2.800632	2.462265	-2.078280
H	-1.120304	2.016388	-1.803857
H	-2.299531	0.791968	-2.275781
H	-4.072883	0.964419	2.181706
H	-7.442131	1.364424	2.123914
H	-7.197053	-0.292658	2.630703
H	-6.112453	0.970971	3.217172
H	-7.045840	-1.015330	0.141214
H	-7.261511	0.643334	-0.371155
H	-5.858474	-0.263189	-0.920545
H	1.206941	-2.616880	0.608001
H	0.599027	-2.289994	-1.024721
H	4.087189	0.452136	-2.038635
H	3.296927	1.717936	-1.078981
H	5.391801	-0.093448	1.533941
H	5.406546	1.419508	0.652594
H	7.915087	-0.971466	-1.767057

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	1.343962
O1	C17	1.417561
O2	C13	1.204776
O3	C18	1.205957
O4	C19	1.209685
N5	C19	1.402028
N5	C17	1.430312
N5	C18	1.370269
N6	C21	1.441495
N6	C20	1.440695
N6	C19	1.348275
C7	C10	1.509408
C7	C11	1.508773
C7	C9	1.522326
C7	C8	1.500094
C8	C9	1.513001
C8	H24	1.084991
C8	C12	1.476828
C9	H25	1.084826
C9	C13	1.472521
C10	H28	1.089275
C10	H27	1.091980
C10	H26	1.091996
C11	H31	1.088025
C11	H29	1.092360
C11	H30	1.091915
C12	C14	1.337261
C12	H32	1.086364
C14	C15	1.499449
C14	C16	1.498317
C15	H34	1.093545
C15	H33	1.093567
C15	H35	1.090116
C16	H37	1.093508
C16	H38	1.088206
C16	H36	1.093221
C17	H39	1.087225
C17	H40	1.088079
C18	C20	1.505625
C20	H42	1.093504
C20	H41	1.094994
C21	H43	1.091131
C21	H44	1.093410
C21	C22	1.463043
C22	C23	1.201288
C23	H45	1.067980

Solvation input


CPCM Dielectric	-0.04202773Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54791630	Eh
Nuclear Repulsion	1908.50821440	Eh
Electronic Energy	-2980.05613069	Eh
One Electron Energy	-5249.54284172	Eh
Two Electron Energy	2269.48671103	Eh
Potential Energy	-2138.39279115	Eh
Kinetic Energy	1066.84487486	Eh
Virial Ratio	2.00440836
Dispersion correction	-0.020605995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.16508	34.24969	1.08462
y	14.09508	-12.43436	1.66071
z	3.59294	-3.20748	0.38546
μ [Debye]			5.13603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5479163	Eh
Final Single Point Energy	-1071.56852229
CPCM Dielectric	-0.04202773	Eh
Nuclear Repulsion	1908.5082144	Eh
Dispersion correction	-0.020605995	Eh

Report data

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