Imiprothrin_RR_CONF59_octanol

Title:	Imiprothrin_RR_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460617
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_CONF59_octanol
O	0.162700	1.452252	0.980650
O	-0.161180	-0.710858	1.446347
O	2.942805	-1.168782	1.819662
O	1.770865	1.644538	-1.574022
N	2.216899	0.463138	0.364608
N	2.808208	-0.412326	-1.572580
C	-2.418150	0.119525	-0.759788
C	-2.957941	-0.504156	0.488146
C	-1.965528	0.621780	0.603264
C	-3.289301	1.066348	-1.547291
C	-1.462164	-0.669108	-1.620564
C	-4.367824	-0.314543	0.920096
C	-0.592110	0.349201	1.065290
C	-4.773335	-0.239775	2.189964
C	-6.220207	-0.071549	2.539264
C	-3.839169	-0.312149	3.358115
C	1.546275	1.348619	1.269196
C	2.799758	-0.731416	0.706768
C	2.226164	0.669457	-1.019961
C	3.245112	-1.364156	-0.586701
C	2.995777	-0.597680	-2.986975
C	4.398598	-0.502835	-3.384529
C	5.551502	-0.442340	-3.715256
H	-2.538490	-1.482073	0.714525
H	-2.346073	1.600749	0.876378
H	-2.675792	1.766153	-2.117994
H	-3.911293	0.519137	-2.259155
H	-3.951376	1.653940	-0.911100
H	-0.857158	-1.375978	-1.053261
H	-2.016890	-1.245445	-2.364012
H	-0.785281	-0.003888	-2.161572
H	-5.117570	-0.264898	0.134948
H	-6.376807	0.831677	3.135099
H	-6.853626	-0.004408	1.654635
H	-6.577629	-0.906960	3.147291
H	-2.802462	-0.482913	3.072807
H	-3.878255	0.610774	3.943553
H	-4.133751	-1.116877	4.036893
H	1.932249	2.359958	1.167597
H	1.725025	1.001403	2.286622
H	4.329799	-1.503515	-0.588680
H	2.772298	-2.341458	-0.715545
H	2.407090	0.149632	-3.520016
H	2.600649	-1.573967	-3.279415
H	6.575750	-0.384683	-4.009110

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	1.417137
O1	C13	1.339262
O2	C13	1.206081
O3	C18	1.204278
O4	C19	1.210398
N5	C19	1.399887
N5	C17	1.432513
N5	C18	1.372500
N6	C21	1.438767
N6	C20	1.438340
N6	C19	1.347003
C7	C9	1.521525
C7	C10	1.508489
C7	C11	1.508902
C7	C8	1.495892
C8	C12	1.486709
C8	H24	1.087892
C8	C9	1.505280
C9	H25	1.085259
C9	C13	1.474464
C10	H26	1.091706
C10	H28	1.090113
C10	H27	1.092275
C11	H29	1.089739
C11	H30	1.092062
C11	H31	1.092418
C12	C14	1.335138
C12	H32	1.086757
C14	C15	1.497915
C14	C16	1.497492
C15	H33	1.093325
C15	H34	1.090090
C15	H35	1.093325
C16	H38	1.093209
C16	H36	1.088725
C16	H37	1.093642
C17	H40	1.089801
C17	H39	1.087246
C18	C20	1.507237
C20	H42	1.093285
C20	H41	1.093604
C21	C22	1.461147
C21	H44	1.093062
C21	H43	1.090486
C22	C23	1.200928
C23	H45	1.067126

Solvation input


CPCM Dielectric	-0.04148741Eh
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	-1071.54480742	Eh
Nuclear Repulsion	1982.30685194	Eh
Electronic Energy	-3053.85165936	Eh
One Electron Energy	-5397.13040183	Eh
Two Electron Energy	2343.27874248	Eh
Potential Energy	-2138.41750427	Eh
Kinetic Energy	1066.87269686	Eh
Virial Ratio	2.00437926
Dispersion correction	-0.023231522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.60281	30.55022	-0.05259
y	-1.97853	1.72290	-0.25563
z	1.32926	-2.50714	-1.17788
μ [Debye]			3.06654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54480742	Eh
Final Single Point Energy	-1071.56803894
CPCM Dielectric	-0.04148741	Eh
Nuclear Repulsion	1982.30685194	Eh
Dispersion correction	-0.023231522	Eh

Report data

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