Imiprothrin_RR_CONF323_water

Title:	Imiprothrin_RR_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418494
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF323_water
O	0.220466	1.401079	0.487212
O	-0.506978	3.437601	1.024105
O	2.803299	0.069699	2.414490
O	2.093767	0.641916	-2.042806
N	2.386949	0.725680	0.250124
N	3.344858	-0.912547	-0.887138
C	-2.678683	1.373719	-0.784357
C	-2.412850	0.305519	0.238360
C	-2.106953	1.748839	0.572638
C	-4.093226	1.823440	-1.054627
C	-1.803176	1.418519	-2.013078
C	-3.494663	-0.388438	0.965122
C	-0.742209	2.289274	0.719400
C	-3.597025	-1.706861	1.166678
C	-4.748690	-2.275659	1.940683
C	-2.619802	-2.730717	0.673247
C	1.567074	1.863696	0.495241
C	2.882554	-0.105786	1.223685
C	2.560775	0.178653	-1.025526
C	3.527444	-1.256076	0.503957
C	3.463530	-1.905937	-1.930691
C	2.377438	-2.882330	-1.888866
C	1.483041	-3.680626	-1.812399
H	-1.544514	-0.303101	0.015245
H	-2.810840	2.255431	1.224856
H	-4.095894	2.823332	-1.492222
H	-4.577814	1.151351	-1.765599
H	-4.708088	1.857687	-0.156408
H	-1.696397	2.441627	-2.379257
H	-0.805907	1.014087	-1.849717
H	-2.261272	0.831789	-2.811449
H	-4.273398	0.244953	1.380697
H	-5.424886	-1.501394	2.302648
H	-5.327763	-2.970608	1.327079
H	-4.397121	-2.847378	2.803521
H	-3.131262	-3.482755	0.067330
H	-1.811219	-2.320141	0.071597
H	-2.170463	-3.268078	1.512459
H	1.726224	2.608038	-0.283679
H	1.833405	2.291832	1.460276
H	4.580593	-1.347916	0.775022
H	3.020167	-2.188038	0.771324
H	4.421922	-2.414373	-1.818492
H	3.491954	-1.406231	-2.898639
H	0.686807	-4.388564	-1.748874

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	1.423879
O1	C13	1.330242
O2	C13	1.211129
O3	C18	1.206272
O4	C19	1.211432
N5	C19	1.398834
N5	C17	1.423853
N5	C18	1.372873
N6	C20	1.444471
N6	C21	1.445652
N6	C19	1.350798
C7	C8	1.502554
C7	C10	1.508717
C7	C9	1.519548
C7	C11	1.509396
C8	H24	1.083608
C8	C9	1.512775
C8	C12	1.476509
C9	H25	1.085118
C9	C13	1.475173
C10	H28	1.089048
C10	H26	1.091458
C10	H27	1.091792
C11	H31	1.091559
C11	H29	1.091897
C11	H30	1.088484
C12	C14	1.337663
C12	H32	1.086423
C14	C16	1.498906
C14	C15	1.499649
C15	H34	1.093064
C15	H35	1.093139
C15	H33	1.089838
C16	H36	1.092835
C16	H37	1.088284
C16	H38	1.093133
C17	H40	1.088818
C17	H39	1.089078
C18	C20	1.502351
C20	H41	1.091345
C20	H42	1.094243
C21	H44	1.089696
C21	H43	1.090693
C21	C22	1.461057
C22	C23	1.201278
C23	H45	1.067333

Solvation input


CPCM Dielectric	-0.05083408Eh
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	-1071.53994587	Eh
Nuclear Repulsion	1973.73262707	Eh
Electronic Energy	-3045.27257294	Eh
One Electron Energy	-5379.48477385	Eh
Two Electron Energy	2334.21220090	Eh
Potential Energy	-2138.40012046	Eh
Kinetic Energy	1066.86017458	Eh
Virial Ratio	2.00438649
Dispersion correction	-0.021599986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.31404	28.06316	0.74912
y	-10.41877	7.77400	-2.64476
z	-2.83148	2.05209	-0.77939
μ [Debye]			7.26234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53994587	Eh
Final Single Point Energy	-1071.56154586
CPCM Dielectric	-0.05083408	Eh
Nuclear Repulsion	1973.73262707	Eh
Dispersion correction	-0.021599986	Eh

Report data

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