Imiprothrin_RS_CONF165_gas

Title:	Imiprothrin_RS_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418449
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_CONF165_gas
O	0.872307	1.324547	-0.218628
O	2.092338	2.918125	-1.180517
O	-1.550934	2.198719	2.159994
O	-1.653479	-0.095010	-1.777982
N	-1.388009	1.307091	0.044233
N	-2.763500	-0.416715	0.216602
C	3.435933	0.023097	0.699800
C	3.141573	-0.570918	-0.642925
C	3.188931	0.940757	-0.483910
C	4.871770	-0.015208	1.171403
C	2.447467	-0.099737	1.834714
C	1.891001	-1.303152	-0.977324
C	2.024801	1.833674	-0.665620
C	1.569100	-2.509755	-0.509635
C	0.308909	-3.197024	-0.944190
C	2.413124	-3.281678	0.458021
C	-0.303083	2.076394	-0.465568
C	-1.870854	1.396853	1.330122
C	-1.917458	0.209592	-0.645388
C	-2.891728	0.284501	1.464164
C	-3.651091	-1.473266	-0.189750
C	-5.043956	-1.036206	-0.249836
C	-6.182450	-0.660364	-0.271442
H	4.015293	-0.947114	-1.171693
H	4.076706	1.416757	-0.883232
H	5.074470	0.794157	1.874705
H	5.084474	-0.957676	1.680615
H	5.577539	0.079201	0.345270
H	2.746133	-0.926430	2.481975
H	2.438850	0.804619	2.445149
H	1.433020	-0.296520	1.503668
H	1.220869	-0.842615	-1.694677
H	0.527694	-4.147302	-1.437535
H	-0.321043	-3.434549	-0.082255
H	-0.273923	-2.584285	-1.630158
H	1.858593	-3.497887	1.374729
H	2.695032	-4.248458	0.033033
H	3.327782	-2.761454	0.734980
H	-0.276990	3.036807	0.048407
H	-0.441532	2.239969	-1.534073
H	-2.658795	-0.343472	2.328121
H	-3.892908	0.703583	1.609018
H	-3.562987	-2.316965	0.500821
H	-3.324555	-1.829236	-1.167707
H	-7.192695	-0.330149	-0.304876

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	1.336882
O1	C17	1.416967
O2	C13	1.202379
O3	C18	1.197508
O4	C19	1.202180
N5	C17	1.424356
N5	C19	1.400142
N5	C18	1.376484
N6	C21	1.438485
N6	C20	1.436857
N6	C19	1.360542
C7	C10	1.511789
C7	C11	1.510027
C7	C9	1.517985
C7	C8	1.497469
C8	C12	1.487252
C8	H24	1.088350
C8	C9	1.520753
C9	H25	1.083595
C9	C13	1.478350
C10	H26	1.091234
C10	H28	1.090651
C10	H27	1.092147
C11	H31	1.085089
C11	H30	1.091130
C11	H29	1.091590
C12	H32	1.084328
C12	C14	1.333508
C14	C16	1.498199
C14	C15	1.499753
C15	H35	1.088896
C15	H33	1.092833
C15	H34	1.093705
C16	H37	1.093046
C16	H36	1.092980
C16	H38	1.088089
C17	H39	1.089607
C17	H40	1.089783
C18	C20	1.515743
C20	H42	1.094977
C20	H41	1.093174
C21	C22	1.461063
C21	H43	1.093837
C21	H44	1.090752
C22	C23	1.199122
C23	H45	1.063370

Total SCF energy

	Value	Units
Total Energy	-1071.51347263	Eh
Nuclear Repulsion	2027.51849170	Eh
Electronic Energy	-3099.03196433	Eh
One Electron Energy	-5486.67366574	Eh
Two Electron Energy	2387.64170141	Eh
Potential Energy	-2138.45692392	Eh
Kinetic Energy	1066.94345129	Eh
Virial Ratio	2.00428328
Dispersion correction	-0.024975234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.14557	-17.98758	-0.84201
y	-19.34097	17.75240	-1.58857
z	6.24986	-5.45560	0.79427
μ [Debye]			4.99604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51347263	Eh
Final Single Point Energy	-1071.53844786
Nuclear Repulsion	2027.5184917	Eh
Dispersion correction	-0.024975234	Eh

Report data

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