Imiprothrin_RR_CONF229_water

Title:	Imiprothrin_RR_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411701
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_CONF229_water
O	0.441440	1.028908	0.747655
O	-0.610269	2.262993	-0.807120
O	1.671004	0.361502	-2.200052
O	3.716784	0.035572	1.851378
N	2.557901	0.533451	-0.092048
N	4.141189	-1.006838	-0.158488
C	-3.054589	1.430074	1.039577
C	-3.114303	0.741423	-0.290029
C	-1.835262	0.686543	0.510210
C	-3.739418	0.797488	2.225024
C	-3.076474	2.937762	1.074366
C	-3.885912	-0.506987	-0.498539
C	-0.643059	1.416219	0.052372
C	-5.023229	-0.607016	-1.193161
C	-5.720528	-1.923720	-1.351708
C	-5.704347	0.548623	-1.859415
C	1.711978	1.566790	0.420432
C	2.451534	0.004088	-1.350906
C	3.510002	-0.149740	0.672286
C	3.475739	-1.092589	-1.437178
C	4.994037	-2.063579	0.332409
C	4.246076	-3.229940	0.796600
C	3.637657	-4.193130	1.176894
H	-3.082612	1.420052	-1.136940
H	-1.621086	-0.247167	1.019400
H	-3.666172	-0.289599	2.222971
H	-3.301723	1.158043	3.157515
H	-4.799554	1.059201	2.234572
H	-2.506357	3.320195	1.923529
H	-2.683655	3.395628	0.169000
H	-4.105856	3.282858	1.189694
H	-3.486656	-1.406639	-0.038913
H	-5.821351	-2.188083	-2.407572
H	-5.191344	-2.733836	-0.850381
H	-6.735128	-1.880368	-0.947585
H	-5.186631	1.496577	-1.725973
H	-5.809863	0.370763	-2.932609
H	-6.717805	0.668738	-1.468308
H	1.637139	2.371264	-0.307630
H	2.153062	1.959537	1.332785
H	2.977353	-2.055607	-1.582748
H	4.157896	-0.927037	-2.272450
H	5.618032	-1.675717	1.137752
H	5.674270	-2.355084	-0.468897
H	3.097915	-5.047665	1.518634

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	1.345201
O1	C17	1.417977
O2	C13	1.206991
O3	C18	1.207485
O4	C19	1.211345
N5	C19	1.399090
N5	C18	1.369767
N5	C17	1.430388
N6	C19	1.350259
N6	C21	1.443964
N6	C20	1.444031
C7	C9	1.523098
C7	C8	1.498552
C7	C11	1.508248
C7	C10	1.508125
C8	C9	1.509748
C8	H24	1.085726
C8	C12	1.482358
C9	C13	1.470847
C9	H25	1.084878
C10	H27	1.091383
C10	H28	1.092004
C10	H26	1.089554
C11	H31	1.091796
C11	H30	1.087950
C11	H29	1.091955
C12	C14	1.336411
C12	H32	1.086294
C14	C16	1.497771
C14	C15	1.498357
C15	H33	1.093116
C15	H35	1.092981
C15	H34	1.089795
C16	H37	1.092938
C16	H38	1.092927
C16	H36	1.088326
C17	H40	1.086827
C17	H39	1.087591
C18	C20	1.503043
C20	H41	1.094067
C20	H42	1.091066
C21	H43	1.090130
C21	C22	1.461272
C21	H44	1.090772
C22	C23	1.201055
C23	H45	1.066929

Solvation input


CPCM Dielectric	-0.05366914Eh
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	-1071.54018943	Eh
Nuclear Repulsion	1907.26104233	Eh
Electronic Energy	-2978.80123175	Eh
One Electron Energy	-5247.36288108	Eh
Two Electron Energy	2268.56164933	Eh
Potential Energy	-2138.40397348	Eh
Kinetic Energy	1066.86378406	Eh
Virial Ratio	2.00438332
Dispersion correction	-0.020324124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.60602	37.12825	0.52223
y	-0.77900	-0.81852	-1.59753
z	0.19188	-0.16675	0.02513
μ [Debye]			4.27252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54018943	Eh
Final Single Point Energy	-1071.56051355
CPCM Dielectric	-0.05366914	Eh
Nuclear Repulsion	1907.26104233	Eh
Dispersion correction	-0.020324124	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License