Imiprothrin_RS_CONF126_gas

Title:	Imiprothrin_RS_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460720
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_CONF126_gas
O	0.390829	1.364972	-0.700175
O	1.805678	1.334717	1.042616
O	-1.316550	0.032252	1.710552
O	-2.844120	2.665662	-1.680084
N	-1.787065	1.564156	0.061617
N	-3.855056	0.986509	-0.468125
C	3.612019	-0.496374	-0.645432
C	2.544057	-1.438825	-0.185060
C	2.160026	-0.116069	-0.835790
C	4.340756	-0.851696	-1.921067
C	4.491192	0.209538	0.357176
C	2.245802	-1.709829	1.245743
C	1.483159	0.922679	-0.035030
C	3.000493	-2.468221	2.040688
C	2.607524	-2.728647	3.463142
C	4.278369	-3.116465	1.603013
C	-0.511721	2.209853	-0.020764
C	-2.056414	0.505130	0.894350
C	-2.845525	1.830874	-0.816195
C	-3.468268	0.065020	0.563770
C	-5.062746	0.853362	-1.237959
C	-5.143959	-0.433890	-1.924520
C	-5.202081	-1.506293	-2.458481
H	2.366598	-2.286225	-0.843933
H	1.779906	-0.193956	-1.847689
H	4.730969	0.042740	-2.409826
H	5.187152	-1.508968	-1.710674
H	3.694977	-1.364580	-2.635463
H	4.011636	0.364407	1.317599
H	5.392100	-0.384660	0.523100
H	4.806194	1.181813	-0.025312
H	1.330304	-1.292180	1.651697
H	3.386753	-2.391948	4.151554
H	1.682460	-2.219780	3.729726
H	2.471172	-3.797636	3.645888
H	4.518009	-2.922688	0.559044
H	5.117683	-2.767480	2.209741
H	4.228379	-4.199811	1.739574
H	-0.153488	2.444784	0.980097
H	-0.636762	3.124294	-0.597205
H	-3.468232	-0.973726	0.219145
H	-4.106535	0.128607	1.449571
H	-5.089875	1.669280	-1.961461
H	-5.935595	0.974013	-0.589576
H	-5.255136	-2.449605	-2.946864

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	1.353228
O1	C17	1.410681
O2	C13	1.197963
O3	C18	1.198832
O4	C19	1.201323
N5	C17	1.431857
N5	C19	1.400725
N5	C18	1.373874
N6	C19	1.361344
N6	C20	1.436508
N6	C21	1.438363
C7	C8	1.496896
C7	C9	1.512994
C7	C10	1.511475
C7	C11	1.508801
C8	C9	1.523356
C8	C12	1.486471
C8	H24	1.087976
C9	H25	1.083742
C9	C13	1.475928
C10	H28	1.091074
C10	H26	1.091406
C10	H27	1.092089
C11	H31	1.091257
C11	H30	1.091896
C11	H29	1.084606
C12	C14	1.332912
C12	H32	1.085065
C14	C15	1.498540
C14	C16	1.498248
C15	H35	1.093035
C15	H33	1.092920
C15	H34	1.088924
C16	H38	1.093063
C16	H36	1.088507
C16	H37	1.092867
C17	H39	1.088690
C17	H40	1.088174
C18	C20	1.515359
C20	H42	1.093651
C20	H41	1.094422
C21	C22	1.461157
C21	H44	1.093994
C21	H43	1.090831
C22	C23	1.199392
C23	H45	1.063565

Total SCF energy

	Value	Units
Total Energy	-1071.51471021	Eh
Nuclear Repulsion	1948.13403451	Eh
Electronic Energy	-3019.64874473	Eh
One Electron Energy	-5328.63697425	Eh
Two Electron Energy	2308.98822952	Eh
Potential Energy	-2138.45849292	Eh
Kinetic Energy	1066.94378271	Eh
Virial Ratio	2.00428413
Dispersion correction	-0.021976091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.29707	-29.19229	-0.89522
y	-17.81162	16.92483	-0.88679
z	5.68396	-5.98978	-0.30582
μ [Debye]			3.29586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51471021	Eh
Final Single Point Energy	-1071.5366863
Nuclear Repulsion	1948.13403451	Eh
Dispersion correction	-0.021976091	Eh

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