Imiprothrin_RR_CONF201_water

Title:	Imiprothrin_RR_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460656
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_CONF201_water
O	0.045480	0.720423	1.157252
O	0.194412	2.287357	-0.427249
O	3.208979	2.544306	-0.067618
O	2.024684	-1.696157	1.119847
N	2.372339	0.563616	0.765271
N	3.638630	-0.902669	-0.317124
C	-2.122649	-0.492293	-0.670948
C	-2.757169	0.211971	0.490284
C	-1.746762	0.950580	-0.367436
C	-2.916208	-0.700606	-1.938059
C	-1.165300	-1.624501	-0.388359
C	-4.161777	0.672327	0.469289
C	-0.422894	1.389366	0.098298
C	-5.107168	0.370219	1.364843
C	-6.494633	0.922552	1.230135
C	-4.902800	-0.516705	2.554225
C	1.341622	1.034198	1.642981
C	3.162875	1.339658	-0.048503
C	2.619670	-0.797098	0.567331
C	3.960919	0.383308	-0.889883
C	3.846175	-2.126985	-1.059133
C	2.812185	-2.338187	-2.070777
C	1.936655	-2.494428	-2.878600
H	-2.383781	-0.111145	1.455586
H	-2.167982	1.667250	-1.064001
H	-3.546981	0.150482	-2.191158
H	-2.246450	-0.876686	-2.781857
H	-3.560933	-1.576484	-1.840838
H	-1.694328	-2.573455	-0.496630
H	-0.334248	-1.633048	-1.097623
H	-0.757720	-1.602037	0.618624
H	-4.439592	1.317765	-0.359184
H	-7.232085	0.119155	1.157654
H	-6.767733	1.511364	2.109801
H	-6.601404	1.559571	0.352459
H	-5.122184	0.021589	3.479709
H	-5.595981	-1.361024	2.520037
H	-3.896315	-0.922265	2.634146
H	1.470481	2.103957	1.797851
H	1.414560	0.529610	2.602054
H	3.640032	0.465207	-1.933350
H	5.027215	0.605362	-0.838010
H	3.873045	-2.969875	-0.368492
H	4.829716	-2.081076	-1.526718
H	1.171924	-2.638090	-3.609080

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	1.419286
O1	C13	1.337252
O2	C13	1.209816
O3	C18	1.205681
O4	C19	1.211441
N5	C17	1.433248
N5	C18	1.374560
N5	C19	1.397103
N6	C21	1.446583
N6	C20	1.444181
N6	C19	1.353398
C7	C11	1.509393
C7	C10	1.509537
C7	C9	1.521609
C7	C8	1.499021
C8	C12	1.478273
C8	C9	1.517283
C8	H24	1.084265
C9	H25	1.084548
C9	C13	1.470397
C10	H27	1.091593
C10	H28	1.091918
C10	H26	1.089167
C11	H31	1.086573
C11	H29	1.091836
C11	H30	1.092601
C12	C14	1.336806
C12	H32	1.086342
C14	C15	1.499426
C14	C16	1.497675
C15	H33	1.092948
C15	H34	1.093204
C15	H35	1.089729
C16	H38	1.088062
C16	H36	1.092891
C16	H37	1.092952
C17	H40	1.086163
C17	H39	1.088565
C18	C20	1.503130
C20	H41	1.094760
C20	H42	1.090406
C21	H43	1.090032
C21	H44	1.089998
C21	C22	1.461905
C22	C23	1.201475
C23	H45	1.067264

Solvation input


CPCM Dielectric	-0.05523481Eh
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	-1071.53926691	Eh
Nuclear Repulsion	1989.76845675	Eh
Electronic Energy	-3061.30772366	Eh
One Electron Energy	-5412.35445956	Eh
Two Electron Energy	2351.04673590	Eh
Potential Energy	-2138.40160841	Eh
Kinetic Energy	1066.86234149	Eh
Virial Ratio	2.00438381
Dispersion correction	-0.023137784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.06405	32.29874	0.23469
y	-7.90421	6.27309	-1.63111
z	-0.21241	-0.17100	-0.38341
μ [Debye]			4.30054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53926691	Eh
Final Single Point Energy	-1071.5624047
CPCM Dielectric	-0.05523481	Eh
Nuclear Repulsion	1989.76845675	Eh
Dispersion correction	-0.023137784	Eh

Report data

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