Imiprothrin_RR_CONF49_water

Title:	Imiprothrin_RR_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418485
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_CONF49_water
O	0.269716	1.279822	1.444945
O	-0.352989	-0.792625	0.876973
O	2.045385	2.373397	-0.780758
O	2.580149	-1.803429	0.963650
N	2.204982	0.416439	0.409391
N	2.763088	-1.008149	-1.189166
C	-2.329734	1.273474	-0.704542
C	-3.027052	0.215620	0.092961
C	-1.920246	1.015794	0.736922
C	-3.012293	2.593584	-0.963154
C	-1.414040	0.849742	-1.827723
C	-4.428090	0.346163	0.562124
C	-0.625050	0.375296	1.023101
C	-5.036095	-0.507701	1.390940
C	-6.470680	-0.325183	1.782489
C	-4.363186	-1.700370	1.997623
C	1.611662	0.861037	1.636924
C	2.298681	1.194106	-0.714415
C	2.524622	-0.920263	0.137278
C	2.766161	0.289674	-1.819288
C	3.422376	-2.147165	-1.782958
C	4.877042	-2.011019	-1.812984
C	6.071634	-1.890639	-1.852434
H	-2.730887	-0.796156	-0.168252
H	-2.201296	1.796433	1.435929
H	-3.607065	2.935297	-0.116749
H	-2.271340	3.366616	-1.174027
H	-3.671596	2.523838	-1.830672
H	-1.978017	0.780362	-2.759664
H	-0.620382	1.584186	-1.979614
H	-0.948440	-0.120990	-1.659644
H	-5.000280	1.189952	0.188289
H	-7.068232	-1.193509	1.492925
H	-6.572095	-0.230568	2.866540
H	-6.914690	0.557402	1.322569
H	-3.305948	-1.776467	1.748876
H	-4.445502	-1.669145	3.086994
H	-4.852115	-2.625313	1.680737
H	2.131818	1.738421	2.011132
H	1.688415	0.064144	2.375045
H	2.085533	0.338139	-2.671534
H	3.763472	0.590066	-2.154349
H	3.046843	-2.278222	-2.798806
H	3.140967	-3.044925	-1.233038
H	7.133057	-1.786453	-1.886024

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	1.418822
O1	C13	1.340420
O2	C13	1.208060
O3	C18	1.208010
O4	C19	1.210767
N5	C17	1.434062
N5	C18	1.369849
N5	C19	1.401067
N6	C20	1.442708
N6	C19	1.350572
N6	C21	1.443817
C7	C9	1.520493
C7	C10	1.508462
C7	C11	1.509828
C7	C8	1.497103
C8	C12	1.483261
C8	H24	1.086111
C8	C9	1.509961
C9	H25	1.084895
C9	C13	1.472980
C10	H27	1.091356
C10	H28	1.091848
C10	H26	1.089460
C11	H31	1.089658
C11	H29	1.091512
C11	H30	1.091958
C12	C14	1.336297
C12	H32	1.085879
C14	C15	1.498218
C14	C16	1.497775
C15	H35	1.089783
C15	H34	1.092888
C15	H33	1.093117
C16	H38	1.093155
C16	H37	1.092923
C16	H36	1.088769
C17	H39	1.086461
C17	H40	1.088922
C18	C20	1.502424
C20	H41	1.091754
C20	H42	1.094135
C21	H44	1.089760
C21	C22	1.461332
C21	H43	1.090939
C22	C23	1.201290
C23	H45	1.067053

Solvation input


CPCM Dielectric	-0.05139765Eh
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	-1071.53845239	Eh
Nuclear Repulsion	1980.40503294	Eh
Electronic Energy	-3051.94348533	Eh
One Electron Energy	-5393.56139925	Eh
Two Electron Energy	2341.61791392	Eh
Potential Energy	-2138.40268087	Eh
Kinetic Energy	1066.86422848	Eh
Virial Ratio	2.00438127
Dispersion correction	-0.022975814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.05376	31.03324	-0.02052
y	1.52802	-1.08329	0.44473
z	-2.14954	0.73369	-1.41585
μ [Debye]			3.77253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53845239	Eh
Final Single Point Energy	-1071.5614282
CPCM Dielectric	-0.05139765	Eh
Nuclear Repulsion	1980.40503294	Eh
Dispersion correction	-0.022975814	Eh

Report data

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