Imiprothrin_RS_CONF142_water

Title:	Imiprothrin_RS_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411568
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_RS_CONF142_water
O	0.973066	1.354088	-0.305283
O	2.293002	2.703612	-1.484418
O	-1.319405	2.198790	2.209332
O	-1.741062	0.487322	-1.994013
N	-1.283708	1.577767	-0.003668
N	-3.040786	0.248055	-0.103513
C	3.434738	-0.217126	0.442424
C	2.857095	-0.881400	-0.763161
C	3.155369	0.612541	-0.803775
C	4.903091	-0.450337	0.711363
C	2.639101	-0.027752	1.711955
C	1.471207	-1.407285	-0.867187
C	2.122337	1.654580	-0.899685
C	0.962443	-2.405797	-0.142290
C	-0.450671	-2.862176	-0.344755
C	1.715935	-3.138954	0.923703
C	-0.112747	2.261936	-0.439232
C	-1.781187	1.592788	1.273416
C	-2.014371	0.716230	-0.834368
C	-3.003371	0.715578	1.258706
C	-4.058303	-0.642802	-0.603539
C	-4.046541	-1.940078	0.065913
C	-4.048442	-2.998817	0.632964
H	3.580835	-1.440580	-1.352640
H	4.035542	0.895080	-1.368956
H	5.330537	0.371233	1.289133
H	5.040595	-1.367876	1.287114
H	5.478409	-0.545916	-0.210052
H	2.844529	0.948189	2.155672
H	1.565101	-0.123284	1.583503
H	2.944601	-0.780972	2.439465
H	0.844712	-0.972321	-1.640055
H	-0.493378	-3.929923	-0.573764
H	-1.033877	-2.719885	0.568319
H	-0.947291	-2.323851	-1.151933
H	2.758320	-2.836144	1.001643
H	1.246710	-2.996894	1.900290
H	1.695457	-4.214052	0.727829
H	0.039621	3.142415	0.183334
H	-0.240578	2.575012	-1.474124
H	-2.894145	-0.101233	1.976729
H	-3.893280	1.291970	1.523906
H	-3.910611	-0.774910	-1.674891
H	-5.040503	-0.181530	-0.478368
H	-4.046989	-3.941887	1.131398

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	1.328320
O1	C17	1.421661
O2	C13	1.213057
O3	C18	1.206822
O4	C19	1.213208
N5	C17	1.424413
N5	C19	1.402204
N5	C18	1.370640
N6	C19	1.344197
N6	C20	1.440701
N6	C21	1.441871
C7	C10	1.510886
C7	C11	1.510169
C7	C9	1.522960
C7	C8	1.492771
C8	H24	1.088103
C8	C12	1.485955
C8	C9	1.523967
C9	H25	1.083495
C9	C13	1.470442
C10	H26	1.091561
C10	H28	1.090473
C10	H27	1.091913
C11	H29	1.091580
C11	H30	1.085865
C11	H31	1.090844
C12	H32	1.085824
C12	C14	1.334670
C14	C16	1.497201
C14	C15	1.498721
C15	H34	1.092740
C15	H35	1.089936
C15	H33	1.092864
C16	H38	1.092988
C16	H36	1.088272
C16	H37	1.092738
C17	H39	1.089058
C17	H40	1.088742
C18	C20	1.504476
C20	H42	1.092930
C20	H41	1.093008
C21	H43	1.089523
C21	H44	1.092317
C21	C22	1.459873
C22	C23	1.201032
C23	H45	1.066686

Solvation input


CPCM Dielectric	-0.05014471Eh
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	-1071.53529921	Eh
Nuclear Repulsion	2050.60666428	Eh
Electronic Energy	-3122.14196349	Eh
One Electron Energy	-5533.33626015	Eh
Two Electron Energy	2411.19429666	Eh
Potential Energy	-2138.40598819	Eh
Kinetic Energy	1066.87068898	Eh
Virial Ratio	2.00437224
Dispersion correction	-0.026178627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78457	-15.55942	-1.77484
y	-18.68922	16.77974	-1.90948
z	7.52338	-6.16534	1.35803
μ [Debye]			7.47151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53529921	Eh
Final Single Point Energy	-1071.56147784
CPCM Dielectric	-0.05014471	Eh
Nuclear Repulsion	2050.60666428	Eh
Dispersion correction	-0.026178627	Eh

Report data

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