Imiprothrin_RR_CONF126_water

Title:	Imiprothrin_RR_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411726
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_CONF126_water
O	0.324875	1.739371	0.171597
O	-0.780951	1.783804	-1.781642
O	3.608567	1.259409	1.611202
O	1.113198	-0.914860	-1.521313
N	2.256949	0.490869	-0.083537
N	2.496992	-1.695399	0.148566
C	-3.276903	2.226900	0.093861
C	-3.196583	0.803033	-0.333005
C	-1.970795	1.463328	0.270564
C	-3.993108	2.559843	1.380369
C	-3.397482	3.309351	-0.949716
C	-3.889793	-0.284127	0.406107
C	-0.791908	1.680925	-0.578233
C	-3.345644	-1.449475	0.766973
C	-4.137200	-2.476986	1.516430
C	-1.925739	-1.830515	0.477289
C	1.595882	1.704190	-0.456629
C	3.151148	0.360303	0.948162
C	1.875831	-0.755100	-0.591720
C	3.447440	-1.109297	1.062928
C	2.566861	-3.080035	-0.250975
C	3.682677	-3.353822	-1.153744
C	4.606950	-3.578836	-1.886800
H	-3.131447	0.664269	-1.410067
H	-1.739899	1.191645	1.294013
H	-3.868975	1.788032	2.139998
H	-3.621075	3.497911	1.795788
H	-5.063252	2.680321	1.200542
H	-2.896459	4.223584	-0.625922
H	-2.988477	3.023911	-1.916204
H	-4.451201	3.550625	-1.102468
H	-4.933136	-0.104558	0.652378
H	-3.654509	-2.724386	2.465451
H	-5.151311	-2.140607	1.730850
H	-4.201407	-3.410333	0.951655
H	-1.332562	-1.845182	1.395856
H	-1.879209	-2.841479	0.065854
H	-1.435337	-1.164537	-0.228220
H	1.520521	1.769067	-1.539226
H	2.180018	2.545800	-0.093163
H	4.483892	-1.305217	0.770610
H	3.305433	-1.457434	2.087269
H	1.625002	-3.362474	-0.721512
H	2.658648	-3.694966	0.645233
H	5.424241	-3.780429	-2.542672

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	1.346427
O1	C17	1.418226
O2	C13	1.207848
O3	C18	1.207164
O4	C19	1.212961
N5	C18	1.371511
N5	C17	1.431208
N5	C19	1.398549
N6	C20	1.443234
N6	C21	1.442821
N6	C19	1.348342
C7	C9	1.523215
C7	C11	1.508407
C7	C10	1.509604
C7	C8	1.488645
C8	H24	1.087916
C8	C12	1.486184
C8	C9	1.517512
C9	H25	1.083777
C9	C13	1.468870
C10	H26	1.090017
C10	H28	1.091815
C10	H27	1.091308
C11	H31	1.091728
C11	H29	1.091645
C11	H30	1.087594
C12	H32	1.086949
C12	C14	1.335799
C14	C15	1.498007
C14	C16	1.498412
C15	H33	1.093087
C15	H34	1.089747
C15	H35	1.092808
C16	H38	1.087090
C16	H37	1.092471
C16	H36	1.093544
C17	H40	1.087028
C17	H39	1.087154
C18	C20	1.503557
C20	H42	1.091164
C20	H41	1.094563
C21	C22	1.461163
C21	H43	1.090080
C21	H44	1.090758
C22	C23	1.200951
C23	H45	1.067133

Solvation input


CPCM Dielectric	-0.05168172Eh
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	-1071.53882811	Eh
Nuclear Repulsion	1977.74097100	Eh
Electronic Energy	-3049.27979911	Eh
One Electron Energy	-5388.07922527	Eh
Two Electron Energy	2338.79942616	Eh
Potential Energy	-2138.40104012	Eh
Kinetic Energy	1066.86221201	Eh
Virial Ratio	2.00438352
Dispersion correction	-0.022644605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.08811	27.56947	0.48136
y	-2.42758	0.76548	-1.66210
z	7.05894	-5.32827	1.73067
μ [Debye]			6.22066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53882811	Eh
Final Single Point Energy	-1071.56147272
CPCM Dielectric	-0.05168172	Eh
Nuclear Repulsion	1977.740971	Eh
Dispersion correction	-0.022644605	Eh

Report data

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