Imiprothrin_RR_CONF236_gas

Title:	Imiprothrin_RR_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460488
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_RR_CONF236_gas
O	0.314604	0.632005	-0.288293
O	-0.900388	2.478459	-0.595457
O	2.430244	-0.376967	-2.853665
O	3.144984	0.639270	1.533552
N	2.553157	0.408981	-0.693017
N	4.181009	-0.853758	0.114916
C	-2.908409	0.960019	1.295124
C	-3.366725	0.838326	-0.127433
C	-1.939968	0.480777	0.228314
C	-3.346774	-0.075495	2.303229
C	-2.778144	2.341019	1.890085
C	-4.283247	-0.227547	-0.580646
C	-0.831284	1.325133	-0.260558
C	-5.444814	-0.063966	-1.216958
C	-6.264957	-1.248222	-1.634893
C	-6.042212	1.264362	-1.569197
C	1.472999	1.336456	-0.707055
C	2.899573	-0.399394	-1.751980
C	3.285222	0.111324	0.464363
C	3.995085	-1.309249	-1.235327
C	4.975794	-1.564146	1.081763
C	4.521774	-2.940682	1.268906
C	4.145297	-4.072919	1.390462
H	-3.456853	1.789438	-0.641198
H	-1.705369	-0.577398	0.268726
H	-3.369922	-1.084749	1.894522
H	-2.671895	-0.083203	3.160634
H	-4.349509	0.151754	2.669344
H	-2.013849	2.359231	2.669641
H	-2.523349	3.099153	1.154119
H	-3.724789	2.628367	2.351635
H	-3.966734	-1.246334	-0.375755
H	-6.419248	-1.256299	-2.716838
H	-5.795424	-2.191563	-1.358570
H	-7.257979	-1.221066	-1.179087
H	-5.437569	2.112264	-1.256020
H	-6.198609	1.345736	-2.647600
H	-7.025524	1.374599	-1.105071
H	1.351802	1.725562	-1.717841
H	1.693423	2.157720	-0.025521
H	3.667702	-2.353061	-1.282944
H	4.896832	-1.208972	-1.845309
H	4.924246	-1.018586	2.024907
H	6.025003	-1.566374	0.772714
H	3.812549	-5.075836	1.510852

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	1.339498
O1	C17	1.418976
O2	C13	1.202952
O3	C18	1.197699
O4	C19	1.200649
N5	C18	1.376545
N5	C17	1.423780
N5	C19	1.401445
N6	C20	1.437079
N6	C21	1.439141
N6	C19	1.362326
C7	C9	1.518432
C7	C8	1.499510
C7	C11	1.509340
C7	C10	1.510208
C8	C9	1.513285
C8	H24	1.084754
C8	C12	1.476990
C9	C13	1.476859
C9	H25	1.084622
C10	H26	1.089115
C10	H27	1.091176
C10	H28	1.091403
C11	H30	1.086892
C11	H29	1.091873
C11	H31	1.091666
C12	H32	1.086318
C12	C14	1.334500
C14	C15	1.499922
C14	C16	1.498470
C15	H34	1.089361
C15	H35	1.092973
C15	H33	1.092921
C16	H36	1.087479
C16	H38	1.092917
C16	H37	1.092719
C17	H39	1.089853
C17	H40	1.089748
C18	C20	1.514897
C20	H42	1.093289
C20	H41	1.094984
C21	H44	1.093780
C21	C22	1.461509
C21	H43	1.090786
C22	C23	1.199363
C23	H45	1.063512

Total SCF energy

	Value	Units
Total Energy	-1071.52082271	Eh
Nuclear Repulsion	1885.26492745	Eh
Electronic Energy	-2956.78575015	Eh
One Electron Energy	-5202.45354545	Eh
Two Electron Energy	2245.66779530	Eh
Potential Energy	-2138.45380457	Eh
Kinetic Energy	1066.93298186	Eh
Virial Ratio	2.00430003
Dispersion correction	-0.019510599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.41887	36.87757	0.45870
y	-0.64454	-0.58418	-1.22872
z	4.15879	-3.84204	0.31675
μ [Debye]			3.42954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52082271	Eh
Final Single Point Energy	-1071.54033331
Nuclear Repulsion	1885.26492745	Eh
Dispersion correction	-0.019510599	Eh

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