Imiprothrin_RR_CONF232_water

Title:	Imiprothrin_RR_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418517
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_CONF232_water
O	0.376253	1.000605	0.740320
O	-0.701727	2.266500	-0.770224
O	1.611771	0.220119	-2.176054
O	3.694596	0.094780	1.869748
N	2.493185	0.474840	-0.075031
N	4.134550	-1.002756	-0.108054
C	-3.083715	1.420202	1.178865
C	-3.223884	0.807468	-0.182692
C	-1.908825	0.681062	0.554261
C	-3.715004	0.746752	2.371916
C	-3.073345	2.924713	1.284506
C	-4.035910	-0.401610	-0.431431
C	-0.720462	1.406558	0.076702
C	-4.999666	-0.527854	-1.350174
C	-5.752976	-1.815172	-1.501805
C	-5.424428	0.552755	-2.297899
C	1.644790	1.528430	0.388604
C	2.403175	-0.091406	-1.318752
C	3.480932	-0.142026	0.701059
C	3.460913	-1.158044	-1.375749
C	5.062067	-1.987324	0.396227
C	4.403470	-3.199386	0.878942
C	3.869685	-4.202768	1.267902
H	-3.208176	1.533417	-0.988452
H	-1.692989	-0.280535	1.007359
H	-3.668733	-0.339956	2.317579
H	-3.210898	1.052503	3.290428
H	-4.765043	1.031857	2.460628
H	-4.090746	3.283278	1.451785
H	-2.466380	3.256933	2.128936
H	-2.702722	3.415809	0.386926
H	-3.822321	-1.259679	0.199625
H	-6.820248	-1.665706	-1.318880
H	-5.667609	-2.202450	-2.520435
H	-5.397781	-2.585017	-0.817116
H	-4.964050	1.518847	-2.101091
H	-5.191085	0.276495	-3.329582
H	-6.507637	0.689468	-2.255821
H	1.565523	2.294364	-0.379547
H	2.086737	1.968598	1.278797
H	2.993044	-2.141713	-1.479558
H	4.129735	-1.002554	-2.223620
H	5.656892	-1.541303	1.193341
H	5.760725	-2.240630	-0.402207
H	3.409223	-5.099336	1.618834

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	1.344608
O1	C17	1.418270
O2	C13	1.207118
O3	C18	1.207615
O4	C19	1.211430
N5	C19	1.399458
N5	C18	1.369518
N5	C17	1.429959
N6	C19	1.350088
N6	C21	1.443593
N6	C20	1.443936
C7	C9	1.522112
C7	C10	1.508453
C7	C11	1.508251
C7	C8	1.499643
C8	C9	1.512765
C8	H24	1.084665
C8	C12	1.477541
C9	C13	1.471942
C9	H25	1.084690
C10	H27	1.091454
C10	H28	1.091667
C10	H26	1.089049
C11	H30	1.091714
C11	H29	1.091630
C11	H31	1.088203
C12	C14	1.337480
C12	H32	1.086340
C14	C16	1.498773
C14	C15	1.499218
C15	H34	1.093105
C15	H33	1.093102
C15	H35	1.089782
C16	H37	1.093224
C16	H38	1.092613
C16	H36	1.088125
C17	H40	1.086972
C17	H39	1.087655
C18	C20	1.503255
C20	H42	1.091048
C20	H41	1.094204
C21	H43	1.090019
C21	C22	1.461458
C21	H44	1.090772
C22	C23	1.201246
C23	H45	1.067245

Solvation input


CPCM Dielectric	-0.05344176Eh
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	-1071.54060037	Eh
Nuclear Repulsion	1901.01282160	Eh
Electronic Energy	-2972.55342197	Eh
One Electron Energy	-5234.82153147	Eh
Two Electron Energy	2262.26810949	Eh
Potential Energy	-2138.39113674	Eh
Kinetic Energy	1066.85053637	Eh
Virial Ratio	2.00439618
Dispersion correction	-0.019938807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.69934	36.37678	0.67744
y	-0.52787	-1.07022	-1.59809
z	-0.41033	0.41857	0.00824
μ [Debye]			4.41196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54060037	Eh
Final Single Point Energy	-1071.56053918
CPCM Dielectric	-0.05344176	Eh
Nuclear Repulsion	1901.0128216	Eh
Dispersion correction	-0.019938807	Eh

Report data

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