Imiprothrin_RS_CONF98_gas

Title:	Imiprothrin_RS_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460751
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF98_gas
O	0.400372	1.382823	-0.380694
O	1.600025	0.921863	1.458683
O	-1.365265	-0.912992	1.012922
O	-2.887073	2.700304	-1.309840
N	-1.861936	1.092065	0.002750
N	-3.686630	0.546517	-1.125079
C	3.849195	0.006024	-0.440883
C	2.925649	-1.170621	-0.422205
C	2.373227	0.220802	-0.701982
C	4.733039	0.169054	-1.655930
C	4.501773	0.486437	0.831544
C	2.559350	-1.916350	0.810527
C	1.464353	0.858799	0.270012
C	3.371798	-2.758373	1.448881
C	2.912132	-3.515018	2.658380
C	4.785317	-3.025628	1.030955
C	-0.697105	1.831992	0.384118
C	-2.069362	-0.226915	0.327036
C	-2.835518	1.581394	-0.876292
C	-3.361648	-0.623568	-0.356683
C	-4.958944	0.730299	-1.771724
C	-6.072598	0.682524	-0.826366
C	-6.967958	0.617982	-0.031119
H	2.951906	-1.786937	-1.318604
H	2.100277	0.409813	-1.733558
H	5.658257	-0.398808	-1.536737
H	4.247563	-0.179569	-2.568628
H	5.004831	1.215576	-1.803938
H	3.924369	0.262362	1.722144
H	5.478704	0.010189	0.935666
H	4.665965	1.564705	0.795671
H	1.546155	-1.796946	1.179852
H	3.538479	-3.285984	3.524241
H	1.881384	-3.279907	2.919061
H	2.983765	-4.593935	2.499070
H	5.076239	-2.476893	0.137167
H	5.482619	-2.759654	1.829532
H	4.934428	-4.090216	0.832663
H	-0.512019	1.704654	1.449334
H	-0.879509	2.881474	0.160951
H	-3.208917	-1.509521	-0.978401
H	-4.127026	-0.859854	0.390125
H	-5.097918	-0.036541	-2.538902
H	-4.940138	1.692374	-2.285078
H	-7.768890	0.573890	0.667366

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	1.352803
O1	C17	1.411080
O2	C13	1.198050
O3	C18	1.198705
O4	C19	1.201075
N5	C19	1.400007
N5	C17	1.431700
N5	C18	1.374007
N6	C21	1.438996
N6	C20	1.437061
N6	C19	1.362812
C7	C11	1.508551
C7	C9	1.514194
C7	C10	1.511323
C7	C8	1.495921
C8	H24	1.088148
C8	C12	1.486578
C8	C9	1.522992
C9	H25	1.083686
C9	C13	1.475759
C10	H26	1.092109
C10	H27	1.090982
C10	H28	1.091323
C11	H31	1.091287
C11	H29	1.084792
C11	H30	1.091809
C12	C14	1.332880
C12	H32	1.084999
C14	C16	1.498040
C14	C15	1.498897
C15	H34	1.088886
C15	H35	1.092965
C15	H33	1.092924
C16	H37	1.093022
C16	H36	1.088395
C16	H38	1.093115
C17	H40	1.088341
C17	H39	1.088649
C18	C20	1.514862
C20	H41	1.093057
C20	H42	1.095151
C21	H44	1.090630
C21	C22	1.461578
C21	H43	1.093581
C22	C23	1.199272
C23	H45	1.063634

Total SCF energy

	Value	Units
Total Energy	-1071.51500122	Eh
Nuclear Repulsion	1936.71999581	Eh
Electronic Energy	-3008.23499703	Eh
One Electron Energy	-5305.77280932	Eh
Two Electron Energy	2297.53781229	Eh
Potential Energy	-2138.46157903	Eh
Kinetic Energy	1066.94657780	Eh
Virial Ratio	2.00428177
Dispersion correction	-0.021874987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.99105	-31.68717	-0.69612
y	-15.56146	14.75315	-0.80831
z	3.41904	-4.15953	-0.74049
μ [Debye]			3.30069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51500122	Eh
Final Single Point Energy	-1071.53687621
Nuclear Repulsion	1936.71999581	Eh
Dispersion correction	-0.021874987	Eh

Report data

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