Imiprothrin_RS_CONF68_water

Title:	Imiprothrin_RS_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418368
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_RS_CONF68_water
O	0.830156	1.699653	-1.099756
O	0.126530	-0.373580	-0.635915
O	-0.670568	3.427440	0.892957
O	-2.679459	0.218692	-1.638020
N	-1.482828	1.948090	-0.662832
N	-3.198453	1.069444	0.435910
C	2.612630	-0.232448	1.326618
C	3.026129	-1.041334	0.147426
C	2.362080	0.310136	-0.076689
C	3.687085	0.488598	2.103567
C	1.458721	-0.683634	2.186823
C	2.397070	-2.349358	-0.168934
C	1.005496	0.454206	-0.617115
C	2.157771	-2.829919	-1.390930
C	1.563955	-4.191401	-1.585928
C	2.427301	-2.065545	-2.649172
C	-0.432760	2.056701	-1.634743
C	-1.452641	2.570644	0.557853
C	-2.481810	0.971974	-0.712246
C	-2.552052	1.956418	1.375611
C	-3.968565	-0.063914	0.903939
C	-3.105992	-1.121851	1.427154
C	-2.359715	-1.965911	1.844580
H	4.088308	-0.993768	-0.081884
H	3.031417	1.108481	-0.374387
H	4.507993	0.807428	1.460369
H	3.285974	1.374181	2.599736
H	4.102346	-0.164029	2.873961
H	1.834344	-1.310423	2.997770
H	0.959800	0.174266	2.641582
H	0.707094	-1.261431	1.653971
H	2.158903	-2.978825	0.684283
H	0.604428	-4.127503	-2.105736
H	2.209918	-4.817197	-2.206667
H	1.400208	-4.707944	-0.640368
H	1.501501	-1.911566	-3.209744
H	2.880221	-1.091594	-2.472971
H	3.093193	-2.629104	-3.307482
H	-0.321659	3.088844	-1.955458
H	-0.692125	1.446395	-2.498648
H	-2.112855	1.417934	2.221359
H	-3.231196	2.715172	1.766361
H	-4.586764	-0.443548	0.090947
H	-4.654556	0.281361	1.677709
H	-1.704878	-2.720906	2.219481

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	1.417269
O1	C13	1.347154
O2	C13	1.207545
O3	C18	1.207490
O4	C19	1.209775
N5	C18	1.370604
N5	C17	1.434939
N5	C19	1.397573
N6	C20	1.444851
N6	C21	1.447972
N6	C19	1.356960
C7	C8	1.488547
C7	C9	1.525268
C7	C10	1.509308
C7	C11	1.508319
C8	H24	1.087690
C8	C9	1.522386
C8	C12	1.485505
C9	C13	1.467357
C9	H25	1.083509
C10	H26	1.090526
C10	H28	1.091728
C10	H27	1.091481
C11	H30	1.091659
C11	H29	1.091601
C11	H31	1.087531
C12	C14	1.334720
C12	H32	1.086707
C14	C15	1.498090
C14	C16	1.496692
C15	H35	1.089823
C15	H34	1.092797
C15	H33	1.093149
C16	H37	1.088469
C16	H38	1.092878
C16	H36	1.093186
C17	H39	1.086518
C17	H40	1.089071
C18	C20	1.501568
C20	H41	1.094600
C20	H42	1.090702
C21	H44	1.090192
C21	C22	1.461854
C21	H43	1.089609
C22	C23	1.201504
C23	H45	1.067417

Solvation input


CPCM Dielectric	-0.05539867Eh
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	-1071.53514611	Eh
Nuclear Repulsion	2062.76287459	Eh
Electronic Energy	-3134.29802071	Eh
One Electron Energy	-5559.36102774	Eh
Two Electron Energy	2425.06300703	Eh
Potential Energy	-2138.41277353	Eh
Kinetic Energy	1066.87762742	Eh
Virial Ratio	2.00436556
Dispersion correction	-0.024812064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.37110	-18.36116	0.00994
y	-16.40000	16.64944	0.24944
z	3.89737	-2.71319	1.18418
μ [Debye]			3.07610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53514611	Eh
Final Single Point Energy	-1071.55995818
CPCM Dielectric	-0.05539867	Eh
Nuclear Repulsion	2062.76287459	Eh
Dispersion correction	-0.024812064	Eh

Report data

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