Imiprothrin_RR_CONF139_water

Title:	Imiprothrin_RR_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460641
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_CONF139_water
O	0.363975	1.441658	0.261986
O	-0.604821	0.734579	2.160303
O	3.505624	2.613928	-1.118283
O	2.107925	-1.022184	1.231463
N	2.641932	1.026733	0.305073
N	3.886883	-0.731400	-0.206163
C	-2.206709	-1.007057	0.072685
C	-3.077472	0.092252	0.600912
C	-1.705792	0.430858	0.056552
C	-2.503416	-1.611815	-1.277812
C	-1.635422	-2.004582	1.050330
C	-4.270234	0.575538	-0.125714
C	-0.629175	0.863819	0.960194
C	-5.512004	0.665197	0.361690
C	-6.635235	1.175569	-0.490553
C	-5.915213	0.273562	1.749474
C	1.580609	1.769568	0.912838
C	3.472371	1.488396	-0.684478
C	2.811146	-0.343206	0.515096
C	4.315134	0.316353	-1.104524
C	4.118911	-2.125996	-0.510945
C	3.233993	-2.618052	-1.564017
C	2.495520	-2.998378	-2.431894
H	-3.143356	0.115675	1.683565
H	-1.676625	0.886013	-0.927414
H	-3.283267	-2.370980	-1.191470
H	-2.835051	-0.875636	-2.008687
H	-1.612719	-2.097746	-1.680505
H	-0.644767	-2.340891	0.737163
H	-1.557800	-1.617497	2.063760
H	-2.282281	-2.882783	1.088996
H	-4.109813	0.880119	-1.156029
H	-7.425963	0.426865	-0.585685
H	-7.099625	2.056385	-0.039584
H	-6.303823	1.445213	-1.493029
H	-6.662162	-0.523801	1.715294
H	-5.090931	-0.076620	2.367346
H	-6.387516	1.112663	2.265961
H	1.772599	2.830117	0.770219
H	1.543660	1.557151	1.978292
H	4.110792	0.074325	-2.151768
H	5.377979	0.541497	-1.004126
H	3.992472	-2.717349	0.395738
H	5.160726	-2.242200	-0.810731
H	1.839774	-3.336781	-3.202798

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	1.344522
O1	C17	1.418214
O2	C13	1.207294
O3	C18	1.206696
O4	C19	1.211905
N5	C18	1.371850
N5	C17	1.430940
N5	C19	1.396236
N6	C20	1.445074
N6	C21	1.446246
N6	C19	1.352080
C7	C8	1.498577
C7	C10	1.509175
C7	C11	1.509044
C7	C9	1.522753
C8	H24	1.084909
C8	C12	1.477915
C8	C9	1.514096
C9	H25	1.084530
C9	C13	1.470758
C10	H28	1.091619
C10	H27	1.089091
C10	H26	1.091766
C11	H30	1.087612
C11	H31	1.091402
C11	H29	1.092051
C12	C14	1.337009
C12	H32	1.086303
C14	C16	1.497298
C14	C15	1.499482
C15	H35	1.089725
C15	H33	1.093096
C15	H34	1.093100
C16	H38	1.092666
C16	H37	1.088041
C16	H36	1.093110
C17	H39	1.087182
C17	H40	1.087050
C18	C20	1.503454
C20	H42	1.091059
C20	H41	1.094099
C21	H43	1.089844
C21	C22	1.460876
C21	H44	1.090300
C22	C23	1.201333
C23	H45	1.067152

Solvation input


CPCM Dielectric	-0.05228380Eh
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	-1071.54099099	Eh
Nuclear Repulsion	1945.11557041	Eh
Electronic Energy	-3016.65656141	Eh
One Electron Energy	-5323.20571381	Eh
Two Electron Energy	2306.54915240	Eh
Potential Energy	-2138.40321630	Eh
Kinetic Energy	1066.86222530	Eh
Virial Ratio	2.00438554
Dispersion correction	-0.021190825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.69095	34.59996	0.90901
y	-8.17115	7.22370	-0.94745
z	-2.23285	0.59055	-1.64230
μ [Debye]			5.34449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54099099	Eh
Final Single Point Energy	-1071.56218182
CPCM Dielectric	-0.0522838	Eh
Nuclear Repulsion	1945.11557041	Eh
Dispersion correction	-0.021190825	Eh

Report data

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