Imiprothrin_RR_CONF240_octanol

Title:	Imiprothrin_RR_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418603
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_CONF240_octanol
O	0.439075	1.536668	0.009426
O	-0.888095	1.349831	-1.788624
O	3.916082	1.858768	1.024948
O	1.473007	-1.199131	-1.305093
N	2.523235	0.596791	-0.299274
N	3.229837	-1.442537	0.167012
C	-3.098793	1.871863	0.417375
C	-3.088855	0.434443	-0.002326
C	-1.792911	1.089960	0.412731
C	-3.642168	2.223389	1.779970
C	-3.363731	2.930904	-0.623374
C	-3.654544	-0.647063	0.841427
C	-0.742192	1.328243	-0.592224
C	-4.843334	-1.225811	0.651041
C	-5.318740	-2.334835	1.539647
C	-5.794919	-0.832392	-0.436220
C	1.622938	1.600627	-0.770760
C	3.551600	0.798400	0.584023
C	2.323564	-0.763387	-0.563733
C	4.128729	-0.564618	0.871048
C	3.437600	-2.863704	0.063525
C	4.532243	-3.207869	-0.841787
C	5.435790	-3.492237	-1.579986
H	-3.187322	0.288600	-1.074177
H	-1.417351	0.834302	1.397860
H	-3.373773	1.491977	2.541950
H	-3.266702	3.194961	2.107189
H	-4.732367	2.283063	1.750655
H	-4.428458	3.173423	-0.633161
H	-2.821865	3.852161	-0.398031
H	-3.095030	2.620228	-1.630788
H	-3.043073	-0.990795	1.671098
H	-6.263922	-2.074446	2.023410
H	-5.508691	-3.244721	0.963893
H	-4.596589	-2.576704	2.319367
H	-6.754334	-0.526878	-0.010035
H	-5.434215	-0.010895	-1.053167
H	-6.008168	-1.678761	-1.094465
H	1.418949	1.451467	-1.828741
H	2.082237	2.576929	-0.630925
H	5.155143	-0.626174	0.496134
H	4.142854	-0.759703	1.945862
H	2.512532	-3.333135	-0.272803
H	3.645883	-3.263536	1.057990
H	6.235127	-3.739448	-2.242441

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	1.341945
O1	C17	1.419265
O2	C13	1.205457
O3	C18	1.204841
O4	C19	1.209518
N5	C18	1.370545
N5	C17	1.428468
N5	C19	1.399961
N6	C20	1.440283
N6	C21	1.439997
N6	C19	1.347800
C7	C9	1.522078
C7	C10	1.508473
C7	C11	1.508283
C7	C8	1.497473
C8	C9	1.510446
C8	H24	1.086200
C8	C12	1.483772
C9	H25	1.084844
C9	C13	1.473338
C10	H26	1.089777
C10	H28	1.092224
C10	H27	1.091787
C11	H31	1.087935
C11	H29	1.092042
C11	H30	1.092297
C12	H32	1.086463
C12	C14	1.335821
C14	C16	1.497474
C14	C15	1.498521
C15	H35	1.089939
C15	H33	1.093251
C15	H34	1.093374
C16	H37	1.088847
C16	H36	1.093366
C16	H38	1.093207
C17	H39	1.087743
C17	H40	1.087968
C18	C20	1.507740
C20	H41	1.094475
C20	H42	1.092466
C21	H43	1.090520
C21	H44	1.091883
C21	C22	1.461603
C22	C23	1.200916
C23	H45	1.067192

Solvation input


CPCM Dielectric	-0.04238359Eh
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	-1071.54693046	Eh
Nuclear Repulsion	1908.70152903	Eh
Electronic Energy	-2980.24845948	Eh
One Electron Energy	-5249.97793724	Eh
Two Electron Energy	2269.72947776	Eh
Potential Energy	-2138.41895840	Eh
Kinetic Energy	1066.87202795	Eh
Virial Ratio	2.00438188
Dispersion correction	-0.020433612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.02892	36.52396	0.49504
y	-0.94050	-0.14402	-1.08451
z	7.32807	-5.74602	1.58205
μ [Debye]			5.03514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54693046	Eh
Final Single Point Energy	-1071.56736407
CPCM Dielectric	-0.04238359	Eh
Nuclear Repulsion	1908.70152903	Eh
Dispersion correction	-0.020433612	Eh

Report data

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