Imiprothrin_RS_CONF12_gas

Title:	Imiprothrin_RS_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418462
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_RS_CONF12_gas
O	0.935531	1.864708	-0.952133
O	0.905123	0.973862	1.101588
O	-1.630575	2.770400	1.834568
O	-1.656507	0.537763	-2.142688
N	-1.352894	1.850246	-0.261188
N	-2.866999	0.244770	-0.203805
C	3.740678	-0.083243	0.549596
C	2.917831	-0.992948	-0.298199
C	2.729280	0.525566	-0.394662
C	5.181235	0.111975	0.132361
C	3.563673	-0.041923	2.048568
C	1.857640	-1.875506	0.241189
C	1.452253	1.119132	0.043460
C	0.935398	-2.487723	-0.503969
C	-0.066635	-3.417451	0.108480
C	0.803186	-2.297911	-1.984066
C	-0.233339	2.617393	-0.712969
C	-1.894845	1.951348	1.003272
C	-1.934560	0.822926	-1.006953
C	-2.926367	0.846972	1.098290
C	-3.725056	-0.825805	-0.632305
C	-3.743826	-1.928334	0.323495
C	-3.776259	-2.810483	1.135323
H	3.430620	-1.394603	-1.167537
H	3.131165	0.979204	-1.293334
H	5.304928	0.062738	-0.950351
H	5.556063	1.081333	0.465519
H	5.815729	-0.659637	0.571868
H	3.877229	0.926329	2.441482
H	2.543210	-0.206429	2.377254
H	4.198441	-0.803413	2.506152
H	1.853800	-2.051848	1.311084
H	0.011142	-4.416732	-0.327840
H	0.065384	-3.509890	1.185899
H	-1.087540	-3.074797	-0.074515
H	0.853054	-3.256614	-2.506188
H	-0.165704	-1.856213	-2.227908
H	1.563788	-1.643545	-2.404263
H	-0.058320	3.392050	0.035323
H	-0.460462	3.079469	-1.670982
H	-2.655839	0.148202	1.894994
H	-3.911230	1.262804	1.330228
H	-3.370831	-1.172262	-1.604577
H	-4.750180	-0.467031	-0.778768
H	-3.795515	-3.603742	1.843447

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	1.346882
O1	C17	1.410670
O2	C13	1.200037
O3	C18	1.196552
O4	C19	1.203547
N5	C17	1.430393
N5	C19	1.396384
N5	C18	1.379417
N6	C19	1.359689
N6	C20	1.435835
N6	C21	1.437360
C7	C10	1.512415
C7	C11	1.509952
C7	C9	1.511687
C7	C8	1.491106
C8	C12	1.481166
C8	H24	1.086291
C8	C9	1.533213
C9	H25	1.083933
C9	C13	1.474812
C10	H27	1.091396
C10	H26	1.090866
C10	H28	1.091391
C11	H29	1.090968
C11	H30	1.084639
C11	H31	1.091870
C12	H32	1.084337
C12	C14	1.334391
C14	C16	1.498064
C14	C15	1.497851
C15	H34	1.089406
C15	H35	1.092312
C15	H33	1.093155
C16	H36	1.092799
C16	H38	1.087785
C16	H37	1.092384
C17	H39	1.091176
C17	H40	1.087607
C18	C20	1.514171
C20	H42	1.093923
C20	H41	1.093710
C21	H43	1.091247
C21	H44	1.095924
C21	C22	1.459272
C22	C23	1.199293
C23	H45	1.063518

Total SCF energy

	Value	Units
Total Energy	-1071.51212557	Eh
Nuclear Repulsion	2056.99585710	Eh
Electronic Energy	-3128.50798267	Eh
One Electron Energy	-5546.48440552	Eh
Two Electron Energy	2417.97642285	Eh
Potential Energy	-2138.46357725	Eh
Kinetic Energy	1066.95145168	Eh
Virial Ratio	2.00427449
Dispersion correction	-0.024785162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.15500	-17.56052	-0.40552
y	-16.34994	15.74113	-0.60882
z	0.51975	-0.73772	-0.21797
μ [Debye]			1.94014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51212557	Eh
Final Single Point Energy	-1071.53691074
Nuclear Repulsion	2056.9958571	Eh
Dispersion correction	-0.024785162	Eh

Report data

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