Imiprothrin_RR_CONF157_octanol

Title:	Imiprothrin_RR_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418630
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_CONF157_octanol
O	-0.176163	-0.777045	-0.612260
O	-1.287496	0.534712	-2.055770
O	1.742268	1.639046	-1.191741
O	3.014162	-2.677263	-0.483991
N	2.096160	-0.621148	-1.031334
N	4.110711	-0.682042	-0.137721
C	-2.304657	1.863495	0.596827
C	-3.366238	0.978547	0.037058
C	-1.962567	0.423701	0.235306
C	-2.287263	2.174626	2.074509
C	-1.789714	3.006588	-0.244068
C	-4.491429	0.448137	0.840595
C	-1.140238	0.101765	-0.940117
C	-5.422070	-0.401027	0.394656
C	-6.541545	-0.855987	1.280956
C	-5.439314	-0.970746	-0.990459
C	0.841495	-1.070175	-1.552742
C	2.430030	0.697820	-0.881962
C	3.088378	-1.470809	-0.526117
C	3.799473	0.718892	-0.255540
C	5.293963	-1.171747	0.520118
C	5.242028	-1.008878	1.971791
C	5.210840	-0.863407	3.163492
H	-3.599185	1.177099	-1.004685
H	-1.820163	-0.236052	1.083578
H	-2.981290	2.985437	2.305659
H	-2.554456	1.319191	2.694463
H	-1.290647	2.498387	2.380487
H	-1.911648	2.845678	-1.312630
H	-2.335404	3.917746	0.009989
H	-0.731877	3.193825	-0.048242
H	-4.564899	0.785535	1.870077
H	-6.489215	-0.409655	2.274124
H	-7.513634	-0.602454	0.849031
H	-6.532113	-1.942982	1.399167
H	-4.573151	-0.691462	-1.588264
H	-5.473639	-2.062772	-0.952669
H	-6.336203	-0.655415	-1.530994
H	0.887196	-2.148212	-1.688042
H	0.649322	-0.598595	-2.514366
H	4.509691	1.251210	-0.893151
H	3.763251	1.222495	0.715030
H	6.163852	-0.642219	0.125096
H	5.429493	-2.223628	0.266590
H	5.188387	-0.742143	4.223576

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	1.416354
O1	C13	1.345079
O2	C13	1.205740
O3	C18	1.206187
O4	C19	1.209468
N5	C18	1.368743
N5	C19	1.400594
N5	C17	1.430970
N6	C21	1.439670
N6	C19	1.348395
N6	C20	1.439919
C7	C10	1.510182
C7	C11	1.509613
C7	C8	1.491117
C7	C9	1.523394
C8	C12	1.480899
C8	H24	1.085779
C8	C9	1.522317
C9	H25	1.084029
C9	C13	1.470200
C10	H28	1.091644
C10	H27	1.089727
C10	H26	1.092025
C11	H30	1.092031
C11	H29	1.087467
C11	H31	1.091982
C12	H32	1.085849
C12	C14	1.336426
C14	C15	1.498580
C14	C16	1.497805
C15	H35	1.093445
C15	H34	1.093524
C15	H33	1.090107
C16	H36	1.088857
C16	H38	1.093628
C16	H37	1.093219
C17	H39	1.087455
C17	H40	1.088136
C18	C20	1.506062
C20	H41	1.092849
C20	H42	1.094045
C21	H43	1.092314
C21	C22	1.461704
C21	H44	1.090458
C22	C23	1.200952
C23	H45	1.067233

Solvation input


CPCM Dielectric	-0.04124181Eh
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	-1071.54663731	Eh
Nuclear Repulsion	1920.44852166	Eh
Electronic Energy	-2991.99515897	Eh
One Electron Energy	-5273.62335851	Eh
Two Electron Energy	2281.62819954	Eh
Potential Energy	-2138.41204258	Eh
Kinetic Energy	1066.86540527	Eh
Virial Ratio	2.00438784
Dispersion correction	-0.020684570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.11844	31.41531	1.29687
y	7.65313	-7.36071	0.29241
z	8.60283	-7.39354	1.20929
μ [Debye]			4.56800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54663731	Eh
Final Single Point Energy	-1071.56732188
CPCM Dielectric	-0.04124181	Eh
Nuclear Repulsion	1920.44852166	Eh
Dispersion correction	-0.020684570	Eh

Report data

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