Imiprothrin_RR_CONF322_octanol

Title:	Imiprothrin_RR_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460605
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF322_octanol
O	0.178698	1.110138	0.811689
O	-0.433047	2.755735	2.180523
O	2.197108	1.609777	-1.765610
O	2.783804	-1.024887	1.905827
N	2.332310	0.545059	0.264278
N	3.572542	-1.203647	-0.251081
C	-2.633779	1.694975	-0.409758
C	-2.556305	0.353478	0.256580
C	-2.125389	1.579576	1.020715
C	-3.983982	2.348009	-0.571480
C	-1.688565	2.006747	-1.543572
C	-3.774086	-0.377028	0.697111
C	-0.732967	1.882797	1.399390
C	-4.440471	-1.259704	-0.050869
C	-5.652785	-1.968432	0.470690
C	-4.046587	-1.613411	-1.451253
C	1.545451	1.437012	1.044760
C	2.586519	0.703361	-1.073306
C	2.895695	-0.636748	0.766176
C	3.434851	-0.471379	-1.482477
C	4.271503	-2.458656	-0.155937
C	3.558037	-3.545932	-0.822633
C	2.980686	-4.437191	-1.383076
H	-1.746351	-0.274626	-0.103161
H	-2.822889	1.945735	1.767226
H	-4.489116	1.964374	-1.461069
H	-4.640786	2.174543	0.280477
H	-3.877355	3.427878	-0.693440
H	-0.764617	1.433503	-1.511329
H	-2.172824	1.779967	-2.495664
H	-1.425896	3.066655	-1.559005
H	-4.137358	-0.169727	1.699942
H	-5.512269	-3.052678	0.456368
H	-5.893620	-1.675192	1.492675
H	-6.526683	-1.763488	-0.153529
H	-3.183206	-1.055515	-1.810719
H	-3.813801	-2.678504	-1.533150
H	-4.873164	-1.426753	-2.141736
H	1.752411	2.463467	0.741597
H	1.803960	1.315354	2.095787
H	2.930422	-1.050524	-2.260572
H	4.397110	-0.133001	-1.874307
H	4.420629	-2.700778	0.896858
H	5.266263	-2.349900	-0.594771
H	2.467456	-5.230124	-1.879144

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	1.424494
O1	C13	1.331739
O2	C13	1.209190
O3	C18	1.205204
O4	C19	1.209122
N5	C18	1.370698
N5	C17	1.422631
N5	C19	1.402131
N6	C21	1.439669
N6	C19	1.346963
N6	C20	1.439275
C7	C8	1.499874
C7	C9	1.522508
C7	C11	1.508697
C7	C10	1.508528
C8	C9	1.507616
C8	H24	1.086257
C8	C12	1.486841
C9	H25	1.085291
C9	C13	1.474509
C10	H28	1.091953
C10	H26	1.092568
C10	H27	1.089639
C11	H31	1.092080
C11	H30	1.091978
C11	H29	1.087809
C12	H32	1.086559
C12	C14	1.335163
C14	C15	1.498007
C14	C16	1.497107
C15	H33	1.093407
C15	H34	1.090158
C15	H35	1.093320
C16	H36	1.088986
C16	H37	1.093307
C16	H38	1.093086
C17	H40	1.089167
C17	H39	1.090115
C18	C20	1.505690
C20	H42	1.092691
C20	H41	1.093293
C21	H44	1.092680
C21	H43	1.090522
C21	C22	1.461399
C22	C23	1.200739
C23	H45	1.066879

Solvation input


CPCM Dielectric	-0.04158144Eh
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	-1071.54645528	Eh
Nuclear Repulsion	1938.18154659	Eh
Electronic Energy	-3009.72800188	Eh
One Electron Energy	-5308.32940035	Eh
Two Electron Energy	2298.60139847	Eh
Potential Energy	-2138.41828484	Eh
Kinetic Energy	1066.87182956	Eh
Virial Ratio	2.00438162
Dispersion correction	-0.021552397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.75864	31.43682	0.67818
y	-3.72987	2.05923	-1.67065
z	-9.94106	7.93912	-2.00194
μ [Debye]			6.84814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54645528	Eh
Final Single Point Energy	-1071.56800768
CPCM Dielectric	-0.04158144	Eh
Nuclear Repulsion	1938.18154659	Eh
Dispersion correction	-0.021552397	Eh

Report data

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