Imiprothrin_RR_CONF317_gas

Title:	Imiprothrin_RR_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460504
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_CONF317_gas
O	0.244350	1.350272	0.524432
O	-0.504541	3.416383	0.899298
O	2.894858	0.043592	2.389955
O	2.261893	0.796331	-2.061432
N	2.429036	0.743650	0.246672
N	3.488182	-0.796965	-0.933519
C	-2.629445	0.980389	-0.634146
C	-2.392429	0.206392	0.628753
C	-2.091094	1.681815	0.602414
C	-4.046237	1.335470	-1.013705
C	-1.744666	0.730740	-1.831725
C	-3.498764	-0.289986	1.489700
C	-0.730696	2.254418	0.691391
C	-4.232548	-1.374882	1.239968
C	-5.305936	-1.827676	2.182522
C	-4.045748	-2.228106	0.022767
C	1.572003	1.846633	0.523612
C	2.975334	-0.083300	1.201931
C	2.679378	0.290168	-1.054746
C	3.701390	-1.172040	0.436915
C	3.858223	-1.625308	-2.049283
C	3.203940	-2.931427	-2.016103
C	2.677991	-4.007998	-1.961014
H	-1.515082	-0.434043	0.602875
H	-2.812483	2.328420	1.091115
H	-4.061598	2.226327	-1.643673
H	-4.506264	0.521169	-1.577184
H	-4.675248	1.524956	-0.145312
H	-1.656679	1.629275	-2.445110
H	-0.739006	0.408880	-1.573316
H	-2.186590	-0.047385	-2.457578
H	-3.696833	0.268834	2.400066
H	-5.402241	-1.165634	3.042201
H	-6.275956	-1.873439	1.681295
H	-5.100758	-2.834250	2.555939
H	-3.264115	-1.858427	-0.638087
H	-3.788495	-3.252868	0.304179
H	-4.972373	-2.289781	-0.553912
H	1.702224	2.608806	-0.244262
H	1.834074	2.262518	1.496314
H	4.759860	-1.192406	0.711578
H	3.270697	-2.149988	0.675005
H	4.943234	-1.763179	-2.065867
H	3.592641	-1.094019	-2.964003
H	2.201609	-4.958470	-1.927111

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	C17	1.417405
O1	C13	1.340175
O2	C13	1.201888
O3	C18	1.197489
O4	C19	1.201629
N5	C17	1.423999
N5	C19	1.400716
N5	C18	1.376520
N6	C20	1.436742
N6	C21	1.438058
N6	C19	1.360411
C7	C8	1.500054
C7	C9	1.520165
C7	C10	1.509121
C7	C11	1.509753
C8	H24	1.086538
C8	C9	1.506111
C8	C12	1.487144
C9	H25	1.085048
C9	C13	1.478673
C10	H26	1.091202
C10	H27	1.091888
C10	H28	1.088883
C11	H29	1.091489
C11	H31	1.092002
C11	H30	1.087070
C12	C14	1.333343
C12	H32	1.086406
C14	C15	1.498530
C14	C16	1.498153
C15	H35	1.093037
C15	H33	1.089322
C15	H34	1.092823
C16	H37	1.093393
C16	H38	1.093159
C16	H36	1.088274
C17	H40	1.089858
C17	H39	1.089723
C18	C20	1.515837
C20	H41	1.093715
C20	H42	1.094790
C21	H44	1.090649
C21	H43	1.093861
C21	C22	1.461210
C22	C23	1.199442
C23	H45	1.063713

Total SCF energy

	Value	Units
Total Energy	-1071.51714572	Eh
Nuclear Repulsion	1950.39890258	Eh
Electronic Energy	-3021.91604830	Eh
One Electron Energy	-5332.53427031	Eh
Two Electron Energy	2310.61822201	Eh
Potential Energy	-2138.45712062	Eh
Kinetic Energy	1066.93997490	Eh
Virial Ratio	2.00429000
Dispersion correction	-0.021937875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.75911	31.11159	0.35248
y	-10.56433	8.75129	-1.81304
z	-3.17856	2.55937	-0.61919
μ [Debye]			4.95145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51714572	Eh
Final Single Point Energy	-1071.5390836
Nuclear Repulsion	1950.39890258	Eh
Dispersion correction	-0.021937875	Eh

Report data

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