Imiprothrin_RR_CONF219_octanol

Title:	Imiprothrin_RR_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411795
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_CONF219_octanol
O	0.362876	1.157616	0.390435
O	-0.806351	1.788570	-1.417557
O	1.188563	-0.870804	-1.992633
O	3.775723	0.531716	1.483264
N	2.336884	0.150870	-0.290070
N	3.684240	-1.473933	0.352794
C	-3.126811	1.822435	0.736215
C	-3.258338	0.648669	-0.184412
C	-1.935798	0.903782	0.496618
C	-3.744455	1.740464	2.109775
C	-3.159404	3.211840	0.150442
C	-4.038605	-0.563969	0.169706
C	-0.774644	1.332755	-0.302378
C	-5.297307	-0.795807	-0.212273
C	-6.004402	-2.063822	0.157382
C	-6.104526	0.164306	-1.030169
C	1.610164	1.380800	-0.247463
C	2.041769	-0.880787	-1.141604
C	3.336535	-0.199357	0.625920
C	2.982120	-2.002032	-0.788071
C	4.802495	-2.148941	0.960128
C	5.964181	-2.200453	0.074356
C	6.900925	-2.254382	-0.675054
H	-3.272249	0.916389	-1.237328
H	-1.689463	0.257728	1.332641
H	-3.263153	2.443576	2.792416
H	-4.805306	1.997250	2.066004
H	-3.665151	0.746146	2.549048
H	-2.553638	3.903931	0.739309
H	-2.811694	3.253145	-0.879712
H	-4.185155	3.586554	0.160575
H	-3.536349	-1.313262	0.775220
H	-6.909508	-1.856363	0.734729
H	-6.326898	-2.606966	-0.735162
H	-5.375375	-2.731506	0.746233
H	-5.574857	1.086586	-1.264274
H	-6.415740	-0.292727	-1.973450
H	-7.023627	0.436123	-0.504025
H	1.485457	1.770521	-1.255386
H	2.171770	2.099489	0.344682
H	2.427616	-2.912943	-0.550362
H	3.648982	-2.214066	-1.629438
H	4.504774	-3.163907	1.232669
H	5.059931	-1.639012	1.888891
H	7.737575	-2.299898	-1.335941

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	1.343360
O1	C17	1.418609
O2	C13	1.205154
O3	C18	1.205118
O4	C19	1.209294
N5	C17	1.429218
N5	C19	1.400357
N5	C18	1.369861
N6	C21	1.440481
N6	C20	1.439942
N6	C19	1.349089
C7	C9	1.523103
C7	C10	1.508267
C7	C11	1.508190
C7	C8	1.497525
C8	C9	1.509303
C8	C12	1.484826
C8	H24	1.086508
C9	H25	1.084897
C9	C13	1.473327
C10	H28	1.089917
C10	H26	1.091795
C10	H27	1.092364
C11	H30	1.088038
C11	H31	1.092098
C11	H29	1.092111
C12	H32	1.086438
C12	C14	1.335660
C14	C16	1.497456
C14	C15	1.498162
C15	H35	1.090056
C15	H33	1.093428
C15	H34	1.093455
C16	H38	1.093370
C16	H37	1.093395
C16	H36	1.089016
C17	H40	1.087452
C17	H39	1.087816
C18	C20	1.505469
C20	H41	1.092584
C20	H42	1.094332
C21	H44	1.090368
C21	C22	1.461766
C21	H43	1.092279
C22	C23	1.200838
C23	H45	1.067158

Solvation input


CPCM Dielectric	-0.04178258Eh
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	-1071.54697014	Eh
Nuclear Repulsion	1896.80136138	Eh
Electronic Energy	-2968.34833152	Eh
One Electron Energy	-5226.14581384	Eh
Two Electron Energy	2257.79748232	Eh
Potential Energy	-2138.41930629	Eh
Kinetic Energy	1066.87233615	Eh
Virial Ratio	2.00438162
Dispersion correction	-0.020488366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.65837	37.84286	0.18449
y	1.29143	-2.90099	-1.60955
z	4.30515	-3.47442	0.83073
μ [Debye]			4.62775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54697014	Eh
Final Single Point Energy	-1071.5674585
CPCM Dielectric	-0.04178258	Eh
Nuclear Repulsion	1896.80136138	Eh
Dispersion correction	-0.020488366	Eh

Report data

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