Imiprothrin_RR_CONF66_octanol

Title:	Imiprothrin_RR_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411743
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_CONF66_octanol
O	0.377809	1.745824	1.364926
O	0.214180	1.838946	-0.861746
O	3.336776	1.792642	-1.182943
O	1.750448	-0.842768	2.181461
N	2.411150	0.767035	0.659896
N	2.973649	-1.338091	0.290766
C	-2.860951	1.923608	-0.436979
C	-2.485481	0.475918	-0.398586
C	-1.741167	1.483198	0.482180
C	-4.119720	2.389300	0.258158
C	-2.579197	2.703793	-1.699229
C	-3.311467	-0.563182	0.240190
C	-0.314676	1.716735	0.215692
C	-3.349443	-1.853600	-0.107933
C	-4.264493	-2.810648	0.593964
C	-2.529878	-2.447343	-1.219501
C	1.785691	1.884776	1.301087
C	3.077108	0.808567	-0.539701
C	2.316130	-0.536618	1.157066
C	3.430883	-0.617904	-0.869435
C	2.897212	-2.776717	0.326808
C	1.891271	-3.299268	-0.597093
C	1.068177	-3.694724	-1.377525
H	-1.912311	0.151795	-1.260877
H	-1.997628	1.449653	1.535065
H	-4.272967	1.924202	1.231387
H	-4.083667	3.468589	0.418767
H	-4.998289	2.176850	-0.354471
H	-2.312461	3.738193	-1.473560
H	-1.785001	2.274628	-2.304189
H	-3.481025	2.726661	-2.314568
H	-3.942666	-0.242554	1.063404
H	-4.868691	-2.321657	1.358408
H	-4.944358	-3.293467	-0.113851
H	-3.698878	-3.614599	1.072948
H	-1.552756	-1.977642	-1.328231
H	-2.363930	-3.512294	-1.051163
H	-3.043126	-2.358061	-2.180759
H	2.080741	2.792230	0.774684
H	2.109059	1.957150	2.336549
H	2.909484	-0.924462	-1.782225
H	4.505031	-0.727577	-1.032953
H	2.674592	-3.094465	1.345727
H	3.875168	-3.193008	0.076810
H	0.359662	-4.076253	-2.078847

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	1.416162
O1	C13	1.342058
O2	C13	1.206440
O3	C18	1.203990
O4	C19	1.209590
N5	C18	1.372683
N5	C19	1.398470
N5	C17	1.432365
N6	C20	1.440069
N6	C21	1.441106
N6	C19	1.350987
C7	C9	1.514176
C7	C8	1.496081
C7	C11	1.510414
C7	C10	1.511484
C8	C9	1.531132
C8	H24	1.084954
C8	C12	1.473098
C9	C13	1.469841
C9	H25	1.084188
C10	H28	1.091940
C10	H27	1.091769
C10	H26	1.089484
C11	H29	1.091814
C11	H30	1.086695
C11	H31	1.091998
C12	C14	1.337090
C12	H32	1.085770
C14	C15	1.498638
C14	C16	1.503263
C15	H33	1.090203
C15	H35	1.093473
C15	H34	1.093770
C16	H37	1.090870
C16	H38	1.093349
C16	H36	1.089591
C17	H39	1.089783
C17	H40	1.087192
C18	C20	1.506221
C20	H42	1.092044
C20	H41	1.094998
C21	C22	1.462385
C21	H44	1.091877
C21	H43	1.090284
C22	C23	1.201226
C23	H45	1.067432

Solvation input


CPCM Dielectric	-0.04311382Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54576415	Eh
Nuclear Repulsion	2001.60483902	Eh
Electronic Energy	-3073.15060317	Eh
One Electron Energy	-5436.13863715	Eh
Two Electron Energy	2362.98803398	Eh
Potential Energy	-2138.41573533	Eh
Kinetic Energy	1066.86997118	Eh
Virial Ratio	2.00438272
Dispersion correction	-0.022153484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.86592	28.84228	-0.02365
y	-5.88686	4.48866	-1.39819
z	-5.60455	5.51740	-0.08715
μ [Debye]			3.56133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54576415	Eh
Final Single Point Energy	-1071.56791763
CPCM Dielectric	-0.04311382	Eh
Nuclear Repulsion	2001.60483902	Eh
Dispersion correction	-0.022153484	Eh

Report data

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