Imiprothrin_RR_CONF233_gas

Title:	Imiprothrin_RR_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411876
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_RR_CONF233_gas
O	0.323606	0.617063	-0.360682
O	-0.899476	2.457180	-0.671417
O	2.487511	-0.435072	-2.870700
O	3.103329	0.690834	1.503628
N	2.567790	0.409170	-0.730498
N	4.159906	-0.848791	0.151641
C	-2.881870	0.946155	1.250238
C	-3.356742	0.821237	-0.166408
C	-1.927005	0.461949	0.173262
C	-3.310349	-0.086439	2.265550
C	-2.741364	2.328027	1.840496
C	-4.285783	-0.240647	-0.603318
C	-0.824286	1.306331	-0.329343
C	-5.459480	-0.068444	-1.214674
C	-6.297789	-1.245676	-1.615477
C	-6.053478	1.264990	-1.553384
C	1.478628	1.324505	-0.784216
C	2.933901	-0.428385	-1.759471
C	3.266793	0.133924	0.452749
C	4.017374	-1.325459	-1.195903
C	4.940870	-1.527471	1.151247
C	4.488267	-2.899518	1.371941
C	4.118842	-4.030206	1.524193
H	-3.449149	1.770958	-0.682247
H	-1.691487	-0.595947	0.214986
H	-4.304390	0.148996	2.649714
H	-3.349702	-1.095087	1.856628
H	-2.620246	-0.100535	3.110666
H	-3.679656	2.615129	2.318786
H	-1.962923	2.348312	2.605723
H	-2.501053	3.085239	1.098762
H	-3.971101	-1.261389	-0.405505
H	-6.469459	-1.256195	-2.694768
H	-5.833866	-2.192840	-1.342724
H	-7.283103	-1.206365	-1.144062
H	-6.231700	1.348555	-2.628215
H	-7.025714	1.383213	-1.068525
H	-5.435274	2.107505	-1.252511
H	1.366200	1.683941	-1.806928
H	1.681096	2.166649	-0.123058
H	3.697319	-2.371344	-1.239070
H	4.937253	-1.228514	-1.779112
H	4.871789	-0.954812	2.076950
H	5.995104	-1.535201	0.859734
H	3.786869	-5.029854	1.671172

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	1.339302
O1	C17	1.419130
O2	C13	1.202964
O3	C18	1.197555
O4	C19	1.200507
N5	C17	1.423727
N5	C18	1.376343
N5	C19	1.401584
N6	C20	1.436455
N6	C21	1.438653
N6	C19	1.361633
C7	C9	1.518585
C7	C8	1.499331
C7	C11	1.509211
C7	C10	1.510200
C8	C9	1.512816
C8	H24	1.084711
C8	C12	1.477026
C9	C13	1.477018
C9	H25	1.084598
C10	H27	1.089099
C10	H28	1.091175
C10	H26	1.091389
C11	H31	1.086871
C11	H30	1.091767
C11	H29	1.091596
C12	H32	1.086310
C12	C14	1.334532
C14	C15	1.499760
C14	C16	1.498534
C15	H34	1.089375
C15	H35	1.092987
C15	H33	1.092909
C16	H38	1.087443
C16	H37	1.092844
C16	H36	1.092707
C17	H39	1.089851
C17	H40	1.089647
C18	C20	1.515343
C20	H42	1.093485
C20	H41	1.094611
C21	H44	1.093823
C21	C22	1.461529
C21	H43	1.090705
C22	C23	1.199213
C23	H45	1.063534

Total SCF energy

	Value	Units
Total Energy	-1071.52075114	Eh
Nuclear Repulsion	1886.41840191	Eh
Electronic Energy	-2957.93915305	Eh
One Electron Energy	-5204.76247591	Eh
Two Electron Energy	2246.82332286	Eh
Potential Energy	-2138.45981049	Eh
Kinetic Energy	1066.93905934	Eh
Virial Ratio	2.00429424
Dispersion correction	-0.019540316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.39001	36.85562	0.46561
y	-0.61514	-0.60541	-1.22055
z	4.35860	-3.99313	0.36547
μ [Debye]			3.44796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52075114	Eh
Final Single Point Energy	-1071.54029146
Nuclear Repulsion	1886.41840191	Eh
Dispersion correction	-0.019540316	Eh

Report data

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