Imiprothrin_RR_CONF290_water

Title:	Imiprothrin_RR_CONF290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460673
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_CONF290_water
O	0.145160	0.669281	0.056560
O	-0.917835	2.622543	0.227748
O	2.269918	0.065881	-2.586536
O	2.903922	0.123296	1.924806
N	2.393046	0.400938	-0.316034
N	3.999960	-1.006276	0.239564
C	-3.095002	0.780800	1.606882
C	-3.521712	1.166487	0.234466
C	-2.141306	0.570995	0.435282
C	-3.640566	-0.486627	2.217782
C	-2.829393	1.861874	2.624881
C	-4.554742	0.410995	-0.520909
C	-0.952399	1.411833	0.239864
C	-4.547221	0.219369	-1.842717
C	-5.647061	-0.531406	-2.528669
C	-3.460595	0.721588	-2.742714
C	1.364807	1.372294	-0.157749
C	2.746529	-0.181745	-1.505561
C	3.095045	-0.155742	0.760974
C	3.831663	-1.170831	-1.182763
C	4.804758	-1.900005	1.035182
C	4.243905	-3.246209	1.120911
C	3.789687	-4.357335	1.175426
H	-3.506768	2.237776	0.046813
H	-2.013685	-0.462554	0.134298
H	-3.788618	-1.277380	1.482520
H	-2.958553	-0.867129	2.980113
H	-4.600674	-0.295279	2.701050
H	-2.539247	2.810186	2.178083
H	-3.735579	2.042256	3.206060
H	-2.046916	1.560654	3.323667
H	-5.387048	0.014795	0.054493
H	-6.396060	-0.896395	-1.826209
H	-6.151452	0.099793	-3.264531
H	-5.251244	-1.389115	-3.078426
H	-2.935258	-0.113225	-3.214093
H	-3.881418	1.317409	-3.556243
H	-2.722337	1.334436	-2.228810
H	1.309969	1.982003	-1.058815
H	1.602225	2.011489	0.691207
H	3.509195	-2.181157	-1.450197
H	4.743759	-0.942227	-1.737856
H	4.917683	-1.478037	2.033705
H	5.806970	-1.950342	0.605981
H	3.389753	-5.345919	1.219511

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	1.423971
O1	C13	1.337767
O2	C13	1.211264
O3	C18	1.207056
O4	C19	1.211980
N5	C18	1.370928
N5	C17	1.423328
N5	C19	1.400943
N6	C20	1.441671
N6	C21	1.442033
N6	C19	1.346903
C7	C9	1.525189
C7	C11	1.508506
C7	C8	1.488073
C7	C10	1.509043
C8	C12	1.486106
C8	C9	1.516726
C8	H24	1.087703
C9	C13	1.469250
C9	H25	1.084021
C10	H26	1.089872
C10	H27	1.091362
C10	H28	1.091774
C11	H31	1.091469
C11	H29	1.087708
C11	H30	1.091549
C12	H32	1.086644
C12	C14	1.335647
C14	C15	1.497946
C14	C16	1.497656
C15	H33	1.089801
C15	H35	1.092963
C15	H34	1.092847
C16	H38	1.088441
C16	H37	1.092668
C16	H36	1.093202
C17	H39	1.089345
C17	H40	1.088882
C18	C20	1.503331
C20	H42	1.091928
C20	H41	1.093739
C21	H44	1.091410
C21	C22	1.460880
C21	H43	1.089889
C22	C23	1.201618
C23	H45	1.067328

Solvation input


CPCM Dielectric	-0.04877231Eh
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	-1071.54062844	Eh
Nuclear Repulsion	1911.83085143	Eh
Electronic Energy	-2983.37147986	Eh
One Electron Energy	-5256.10606081	Eh
Two Electron Energy	2272.73458094	Eh
Potential Energy	-2138.39682327	Eh
Kinetic Energy	1066.85619483	Eh
Virial Ratio	2.00439088
Dispersion correction	-0.020420985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.56850	31.64983	1.08133
y	-1.83800	-0.14648	-1.98447
z	-0.96301	0.59049	-0.37252
μ [Debye]			5.82187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54062844	Eh
Final Single Point Energy	-1071.56104942
CPCM Dielectric	-0.04877231	Eh
Nuclear Repulsion	1911.83085143	Eh
Dispersion correction	-0.020420985	Eh

Report data

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