Imiprothrin_RR_CONF246_gas

Title:	Imiprothrin_RR_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411871
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_CONF246_gas
O	0.479269	0.949018	-0.212058
O	-0.879656	1.945305	-1.677112
O	3.465664	1.890903	1.210568
O	2.422180	-1.193689	-1.980289
N	2.714843	0.590350	-0.534109
N	4.073557	-1.149464	-0.372630
C	-3.049474	1.494737	0.533274
C	-3.129823	0.379111	-0.460020
C	-1.796791	0.715955	0.164223
C	-3.569638	1.257972	1.930925
C	-3.246150	2.914164	0.060107
C	-3.758710	-0.932593	-0.155005
C	-0.730031	1.283120	-0.684500
C	-5.072098	-1.158006	-0.114764
C	-5.621975	-2.521914	0.173373
C	-6.094678	-0.091471	-0.361965
C	1.603424	1.367309	-0.969139
C	3.507062	0.892513	0.549701
C	3.004350	-0.672054	-1.068914
C	4.438231	-0.291656	0.721484
C	4.527862	-2.509494	-0.495098
C	4.150605	-3.327812	0.655607
C	3.848358	-3.978243	1.617031
H	-3.217459	0.706927	-1.493371
H	-1.442176	0.036112	0.931355
H	-3.390126	0.241276	2.277380
H	-3.098356	1.944428	2.636302
H	-4.647286	1.429192	1.970285
H	-2.688898	3.615073	0.684460
H	-2.937884	3.066148	-0.970747
H	-4.302864	3.179427	0.137006
H	-3.085497	-1.766115	0.023774
H	-4.834200	-3.247844	0.370878
H	-6.287715	-2.502339	1.039690
H	-6.215471	-2.891380	-0.666711
H	-6.718403	-0.346500	-1.222512
H	-6.770427	0.004236	0.491590
H	-5.650734	0.884251	-0.549991
H	1.445172	1.202934	-2.034075
H	1.814212	2.421784	-0.790243
H	5.482416	0.029579	0.679089
H	4.267149	-0.761837	1.695572
H	5.614482	-2.529186	-0.616916
H	4.099149	-2.925220	-1.408089
H	3.572692	-4.560522	2.463356

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	1.340609
O1	C17	1.418402
O2	C13	1.202562
O3	C18	1.198016
O4	C19	1.200679
N5	C18	1.376066
N5	C17	1.424138
N5	C19	1.401247
N6	C20	1.437326
N6	C19	1.362327
N6	C21	1.439122
C7	C9	1.520498
C7	C8	1.495898
C7	C10	1.509986
C7	C11	1.509086
C8	C9	1.510006
C8	H24	1.087639
C8	C12	1.486304
C9	H25	1.084633
C9	C13	1.476477
C10	H27	1.091277
C10	H28	1.091875
C10	H26	1.089002
C11	H30	1.086640
C11	H31	1.092210
C11	H29	1.091613
C12	H32	1.086249
C12	C14	1.333199
C14	C16	1.498090
C14	C15	1.498544
C15	H33	1.089299
C15	H34	1.092748
C15	H35	1.092924
C16	H36	1.092984
C16	H37	1.092864
C16	H38	1.088335
C17	H39	1.089106
C17	H40	1.090116
C18	C20	1.516193
C20	H41	1.093303
C20	H42	1.095074
C21	H44	1.090952
C21	H43	1.093604
C21	C22	1.461537
C22	C23	1.199479
C23	H45	1.063629

Total SCF energy

	Value	Units
Total Energy	-1071.51951423	Eh
Nuclear Repulsion	1897.00156200	Eh
Electronic Energy	-2968.52107623	Eh
One Electron Energy	-5225.97813478	Eh
Two Electron Energy	2257.45705855	Eh
Potential Energy	-2138.45773008	Eh
Kinetic Energy	1066.93821584	Eh
Virial Ratio	2.00429387
Dispersion correction	-0.020567682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.21633	37.61814	0.40180
y	-1.54918	0.54965	-0.99953
z	6.83972	-5.97850	0.86122
μ [Debye]			3.50567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51951423	Eh
Final Single Point Energy	-1071.54008191
Nuclear Repulsion	1897.001562	Eh
Dispersion correction	-0.020567682	Eh

Report data

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