Imiprothrin_RR_CONF327_water

Title:	Imiprothrin_RR_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411676
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_CONF327_water
O	0.272195	1.386995	0.540856
O	-0.424290	3.450234	1.016132
O	3.026965	0.299823	2.417630
O	2.054440	0.424402	-2.029134
N	2.439373	0.717749	0.234225
N	3.444603	-0.951868	-0.808554
C	-2.699850	1.369069	-0.569330
C	-2.392318	0.313117	0.453644
C	-2.047291	1.746920	0.752174
C	-4.128400	1.815134	-0.751201
C	-1.896375	1.396396	-1.846248
C	-3.465596	-0.350613	1.236737
C	-0.675687	2.287350	0.788864
C	-4.018081	-1.525760	0.923451
C	-5.087182	-2.136240	1.777157
C	-3.635635	-2.323326	-0.285265
C	1.610411	1.859646	0.422018
C	3.044990	0.014782	1.245487
C	2.591108	0.076046	-0.999834
C	3.721345	-1.157936	0.593419
C	3.621956	-2.003834	-1.782085
C	2.635887	-3.072707	-1.637638
C	1.834010	-3.955764	-1.495830
H	-1.553580	-0.324681	0.192508
H	-2.704632	2.272039	1.438009
H	-4.166176	2.814795	-1.187777
H	-4.655529	1.139049	-1.427742
H	-4.680604	1.841339	0.187619
H	-1.800713	2.415027	-2.227692
H	-0.894448	0.983534	-1.737128
H	-2.404707	0.807456	-2.612058
H	-3.819798	0.167317	2.123480
H	-6.002084	-2.299181	1.201872
H	-4.779109	-3.116767	2.149330
H	-5.334658	-1.512810	2.636154
H	-2.877520	-1.839832	-0.899199
H	-3.259727	-3.308896	0.000836
H	-4.510520	-2.500659	-0.915764
H	1.706747	2.529277	-0.431633
H	1.927996	2.381218	1.323521
H	4.791165	-1.161636	0.809487
H	3.290604	-2.090465	0.969584
H	4.627359	-2.412618	-1.672110
H	3.572147	-1.575697	-2.782974
H	1.122223	-4.741712	-1.375179

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	1.330649
O1	C17	1.424199
O2	C13	1.211260
O3	C18	1.206438
O4	C19	1.211950
N5	C19	1.399181
N5	C17	1.423507
N5	C18	1.372438
N6	C19	1.349685
N6	C20	1.443807
N6	C21	1.444247
C7	C8	1.502027
C7	C10	1.507583
C7	C9	1.521505
C7	C11	1.508920
C8	H24	1.085569
C8	C9	1.504644
C8	C12	1.485159
C9	H25	1.085457
C9	C13	1.474689
C10	H28	1.089495
C10	H26	1.091489
C10	H27	1.092091
C11	H31	1.091658
C11	H29	1.091907
C11	H30	1.089137
C12	H32	1.086289
C12	C14	1.335799
C14	C16	1.497789
C14	C15	1.498158
C15	H33	1.092954
C15	H34	1.093094
C15	H35	1.089856
C16	H36	1.088770
C16	H37	1.092936
C16	H38	1.092886
C17	H39	1.089223
C17	H40	1.088855
C18	C20	1.502636
C20	H41	1.091427
C20	H42	1.093914
C21	H44	1.089753
C21	H43	1.090887
C21	C22	1.461399
C22	C23	1.201210
C23	H45	1.067198

Solvation input


CPCM Dielectric	-0.05037721Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53884422	Eh
Nuclear Repulsion	1958.67098189	Eh
Electronic Energy	-3030.20982611	Eh
One Electron Energy	-5349.46239388	Eh
Two Electron Energy	2319.25256776	Eh
Potential Energy	-2138.40142194	Eh
Kinetic Energy	1066.86257772	Eh
Virial Ratio	2.00438319
Dispersion correction	-0.021757719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.07923	30.77428	0.69505
y	-9.40041	6.79088	-2.60953
z	-4.25529	3.45184	-0.80345
μ [Debye]			7.16151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53884422	Eh
Final Single Point Energy	-1071.56060194
CPCM Dielectric	-0.05037721	Eh
Nuclear Repulsion	1958.67098189	Eh
Dispersion correction	-0.021757719	Eh

Report data

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