Imiprothrin_RS_CONF23_water

Title:	Imiprothrin_RS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460801
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_RS_CONF23_water
O	0.991316	1.110621	-0.301869
O	2.182879	2.093121	-1.908200
O	-1.107274	1.838330	2.233558
O	-1.933560	0.542859	-2.053450
N	-1.268711	1.430655	-0.020722
N	-3.183136	0.337515	-0.126102
C	3.830362	0.037397	0.498694
C	2.966174	-1.064955	-0.010004
C	3.111423	0.210958	-0.832436
C	5.326329	-0.136244	0.396062
C	3.412855	0.842495	1.704571
C	1.719051	-1.474676	0.683279
C	2.069705	1.224164	-1.069824
C	0.689975	-2.101406	0.111142
C	-0.532123	-2.459880	0.897511
C	0.626948	-2.419572	-1.349942
C	-0.064515	2.047453	-0.467809
C	-1.685673	1.370297	1.282844
C	-2.129236	0.721257	-0.870145
C	-2.990523	0.622052	1.273837
C	-4.256146	-0.493017	-0.615675
C	-4.171110	-1.871750	-0.143210
C	-4.113072	-3.001285	0.262088
H	3.508333	-1.886395	-0.471863
H	3.762205	0.129915	-1.695639
H	5.711554	-0.656634	1.275182
H	5.607746	-0.716310	-0.483489
H	5.830236	0.830115	0.335329
H	3.846873	1.842880	1.662245
H	2.337162	0.953377	1.818808
H	3.786644	0.363163	2.611374
H	1.657017	-1.255485	1.745357
H	-1.409647	-1.952365	0.490859
H	-0.747062	-3.530096	0.838883
H	-0.441354	-2.187379	1.948789
H	0.380518	-3.471904	-1.509955
H	-0.167934	-1.841331	-1.829837
H	1.555765	-2.208607	-1.877236
H	0.131943	2.935584	0.131231
H	-0.182818	2.341321	-1.508374
H	-2.907602	-0.286695	1.876815
H	-3.792953	1.237706	1.686164
H	-4.247396	-0.469147	-1.704899
H	-5.209641	-0.063135	-0.303258
H	-4.051809	-4.003565	0.623977

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	1.328747
O1	C17	1.421256
O2	C13	1.212753
O3	C18	1.207252
O4	C19	1.212570
N5	C18	1.369958
N5	C17	1.424926
N5	C19	1.401880
N6	C19	1.345943
N6	C20	1.441489
N6	C21	1.442503
C7	C11	1.508852
C7	C9	1.522795
C7	C8	1.490226
C7	C10	1.509504
C8	C12	1.484530
C8	H24	1.087205
C8	C9	1.524941
C9	H25	1.084069
C9	C13	1.472452
C10	H26	1.091813
C10	H27	1.090542
C10	H28	1.091540
C11	H31	1.091682
C11	H30	1.087410
C11	H29	1.091299
C12	H32	1.086233
C12	C14	1.333840
C14	C16	1.496652
C14	C15	1.496798
C15	H33	1.092239
C15	H34	1.093160
C15	H35	1.089808
C16	H38	1.088690
C16	H36	1.092582
C16	H37	1.093846
C17	H39	1.089138
C17	H40	1.087718
C18	C20	1.504189
C20	H42	1.092217
C20	H41	1.093746
C21	H44	1.091584
C21	C22	1.459917
C21	H43	1.089521
C22	C23	1.201451
C23	H45	1.067372

Solvation input


CPCM Dielectric	-0.05085764Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53503380	Eh
Nuclear Repulsion	2059.75324719	Eh
Electronic Energy	-3131.28828099	Eh
One Electron Energy	-5551.68805157	Eh
Two Electron Energy	2420.39977058	Eh
Potential Energy	-2138.40910470	Eh
Kinetic Energy	1066.87407090	Eh
Virial Ratio	2.00436880
Dispersion correction	-0.026524018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97010	-15.72006	-1.74996
y	-13.24714	11.92912	-1.31801
z	5.78688	-4.36276	1.42413
μ [Debye]			6.64167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5350338	Eh
Final Single Point Energy	-1071.56155782
CPCM Dielectric	-0.05085764	Eh
Nuclear Repulsion	2059.75324719	Eh
Dispersion correction	-0.026524018	Eh

Report data

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