Imiprothrin_RS_CONF37_water

Title:	Imiprothrin_RS_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460807
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_RS_CONF37_water
O	0.949441	1.097195	-0.410819
O	2.337537	2.160425	-1.786415
O	-0.958955	2.249104	1.982826
O	-2.089826	0.277424	-1.964816
N	-1.287336	1.481140	-0.155496
N	-3.151576	0.327617	0.081643
C	3.534839	0.039269	0.904258
C	2.908601	-1.035636	0.088011
C	3.175029	0.331185	-0.547599
C	5.018184	-0.062517	1.172674
C	2.783938	0.686772	2.041565
C	1.548813	-1.564993	0.348475
C	2.137787	1.281937	-0.973849
C	0.819426	-2.196907	-0.573218
C	-0.544482	-2.731698	-0.268093
C	1.311954	-2.365084	-1.983111
C	-0.102389	1.987316	-0.762124
C	-1.598391	1.624624	1.171272
C	-2.187766	0.626857	-0.808074
C	-2.871157	0.855470	1.392749
C	-4.247841	-0.571311	-0.182680
C	-4.090466	-1.865610	0.475158
C	-3.963600	-2.920537	1.035151
H	3.603963	-1.778368	-0.297890
H	4.026078	0.370540	-1.217523
H	5.550727	-0.528958	0.343253
H	5.454915	0.923889	1.338874
H	5.202790	-0.662124	2.065945
H	3.137280	1.707378	2.198742
H	1.706476	0.726678	1.907701
H	2.974377	0.131689	2.961866
H	1.142549	-1.440775	1.347665
H	-0.856162	-2.505423	0.751510
H	-1.285806	-2.311685	-0.952124
H	-0.585354	-3.815659	-0.403785
H	2.281576	-2.866631	-2.022306
H	0.616421	-2.947656	-2.586751
H	1.440219	-1.396975	-2.475498
H	0.100077	2.990281	-0.387689
H	-0.244253	2.029735	-1.840525
H	-2.711382	0.067289	2.132735
H	-3.665237	1.512448	1.753046
H	-4.337756	-0.707217	-1.260335
H	-5.178266	-0.107434	0.151188
H	-3.850268	-3.862214	1.525036

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	1.327893
O1	C17	1.421998
O2	C13	1.213221
O3	C18	1.207259
O4	C19	1.212332
N5	C19	1.402295
N5	C17	1.424188
N5	C18	1.370276
N6	C20	1.440924
N6	C19	1.345389
N6	C21	1.442129
C7	C9	1.523997
C7	C11	1.508834
C7	C8	1.487903
C7	C10	1.510867
C8	C12	1.482256
C8	H24	1.088163
C8	C9	1.530746
C9	H25	1.083804
C9	C13	1.470200
C10	H26	1.090462
C10	H28	1.091577
C10	H27	1.091491
C11	H31	1.091484
C11	H30	1.086479
C11	H29	1.091417
C12	H32	1.085754
C12	C14	1.334481
C14	C16	1.502886
C14	C15	1.496445
C15	H34	1.092644
C15	H35	1.093185
C15	H33	1.089924
C16	H37	1.089742
C16	H38	1.093678
C16	H36	1.092361
C17	H40	1.088519
C17	H39	1.089556
C18	C20	1.503524
C20	H42	1.091786
C20	H41	1.092857
C21	H44	1.091943
C21	H43	1.089906
C21	C22	1.460386
C22	C23	1.201065
C23	H45	1.067514

Solvation input


CPCM Dielectric	-0.05041207Eh
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	-1071.53510258	Eh
Nuclear Repulsion	2057.76769946	Eh
Electronic Energy	-3129.30280204	Eh
One Electron Energy	-5547.83938725	Eh
Two Electron Energy	2418.53658521	Eh
Potential Energy	-2138.40442860	Eh
Kinetic Energy	1066.86932601	Eh
Virial Ratio	2.00437333
Dispersion correction	-0.026214127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.61043	-15.35855	-1.74812
y	-14.04252	12.66535	-1.37717
z	4.71742	-3.17844	1.53899
μ [Debye]			6.87743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53510258	Eh
Final Single Point Energy	-1071.56131671
CPCM Dielectric	-0.05041207	Eh
Nuclear Repulsion	2057.76769946	Eh
Dispersion correction	-0.026214127	Eh

Report data

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