Imiprothrin_RS_CONF152_octanol

Title:	Imiprothrin_RS_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411602
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_CONF152_octanol
O	0.051559	0.079951	0.008489
O	1.685732	0.896873	1.281686
O	-2.816329	-1.263624	1.497715
O	-2.150773	2.199653	-1.388489
N	-2.181113	0.542285	0.225875
N	-3.882582	0.695529	-1.172805
C	3.574671	-0.115722	-0.997075
C	3.449686	-1.308187	-0.101420
C	2.191581	-0.565837	-0.565732
C	3.894552	-0.380299	-2.449481
C	4.185070	1.167630	-0.491678
C	3.899248	-1.319238	1.302967
C	1.339520	0.213795	0.346905
C	4.549580	-2.319461	1.909782
C	4.946284	-2.203537	3.351914
C	4.940356	-3.618529	1.272405
C	-0.898490	0.799431	0.786740
C	-3.022706	-0.467478	0.617697
C	-2.699157	1.260875	-0.859576
C	-4.241954	-0.359894	-0.261237
C	-4.799564	1.244948	-2.138739
C	-5.847074	2.054548	-1.518393
C	-6.709399	2.704890	-0.993260
H	3.549262	-2.257922	-0.614290
H	1.626422	-1.088377	-1.328548
H	3.451831	-1.312577	-2.802807
H	3.521915	0.426033	-3.084701
H	4.974145	-0.448596	-2.598408
H	3.781102	2.025827	-1.032127
H	4.040364	1.347418	0.569347
H	5.261588	1.146691	-0.673323
H	3.688844	-0.437999	1.896844
H	4.519371	-3.019284	3.942206
H	6.031080	-2.275403	3.469582
H	4.621532	-1.263065	3.797194
H	4.754709	-3.666812	0.201082
H	6.004954	-3.813091	1.427706
H	4.406691	-4.451824	1.738621
H	-0.890172	0.463987	1.823372
H	-0.696702	1.869755	0.756843
H	-4.436524	-1.304517	-0.774123
H	-5.118592	-0.109979	0.344584
H	-5.254044	0.427240	-2.701891
H	-4.239598	1.843610	-2.858024
H	-7.477561	3.282146	-0.529432

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	1.338388
O1	C17	1.423348
O2	C13	1.208418
O3	C18	1.204521
O4	C19	1.209040
N5	C18	1.371650
N5	C19	1.401051
N5	C17	1.423311
N6	C19	1.348415
N6	C21	1.440745
N6	C20	1.440147
C7	C9	1.517102
C7	C8	1.496593
C7	C10	1.510565
C7	C11	1.508312
C8	C9	1.532807
C8	C12	1.474629
C8	H24	1.083950
C9	H25	1.083670
C9	C13	1.471985
C10	H28	1.091955
C10	H27	1.092032
C10	H26	1.090864
C11	H31	1.091936
C11	H30	1.085835
C11	H29	1.091686
C12	C14	1.338507
C12	H32	1.083301
C14	C15	1.500186
C14	C16	1.498844
C15	H34	1.093523
C15	H33	1.093683
C15	H35	1.090058
C16	H37	1.093317
C16	H36	1.088361
C16	H38	1.093863
C17	H40	1.089590
C17	H39	1.089586
C18	C20	1.506873
C20	H41	1.092347
C20	H42	1.094519
C21	H44	1.090564
C21	C22	1.462039
C21	H43	1.091943
C22	C23	1.200964
C23	H45	1.066974

Solvation input


CPCM Dielectric	-0.04060057Eh
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	-1071.54651475	Eh
Nuclear Repulsion	1884.63015169	Eh
Electronic Energy	-2956.17666644	Eh
One Electron Energy	-5201.75058589	Eh
Two Electron Energy	2245.57391945	Eh
Potential Energy	-2138.39915440	Eh
Kinetic Energy	1066.85263966	Eh
Virial Ratio	2.00439974
Dispersion correction	-0.019567312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.48602	-34.73611	-1.25008
y	-11.58331	10.51420	-1.06912
z	0.88386	-2.24311	-1.35925
μ [Debye]			5.42379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54651475	Eh
Final Single Point Energy	-1071.56608206
CPCM Dielectric	-0.04060057	Eh
Nuclear Repulsion	1884.63015169	Eh
Dispersion correction	-0.019567312	Eh

Report data

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