Imiprothrin_RR_CONF269_octanol

Title:	Imiprothrin_RR_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418595
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_CONF269_octanol
O	-0.041903	0.715305	1.098043
O	-0.168503	2.947196	1.263856
O	2.054386	1.974291	-1.105987
O	2.307785	-2.024562	1.062885
N	2.046136	0.134156	0.265221
N	2.921796	-1.395185	-1.065745
C	-2.465288	1.221479	-0.829835
C	-2.826262	0.456252	0.411211
C	-2.075680	1.765402	0.534736
C	-3.528080	1.997295	-1.568793
C	-1.416501	0.641709	-1.749117
C	-4.205246	0.386427	0.938088
C	-0.678141	1.888794	0.990394
C	-4.860845	-0.718259	1.309931
C	-6.250081	-0.633890	1.868802
C	-4.308439	-2.108996	1.229002
C	1.348701	0.692890	1.379538
C	2.312698	0.816453	-0.893088
C	2.423335	-1.211701	0.175208
C	2.975609	-0.168632	-1.819110
C	3.628051	-2.585532	-1.467031
C	5.075981	-2.455117	-1.313176
C	6.264763	-2.334323	-1.192321
H	-2.223582	-0.430845	0.567248
H	-2.665397	2.620163	0.849516
H	-3.074249	2.784139	-2.174778
H	-4.082234	1.340386	-2.242647
H	-4.248006	2.471850	-0.903197
H	-0.836227	1.430645	-2.232223
H	-0.724021	-0.028718	-1.243854
H	-1.901458	0.063456	-2.538389
H	-4.721040	1.336508	1.046796
H	-6.957095	-1.200713	1.256941
H	-6.295645	-1.067206	2.871755
H	-6.609049	0.393528	1.932155
H	-4.997626	-2.761614	0.686997
H	-3.341579	-2.172341	0.733356
H	-4.199408	-2.540933	2.227595
H	1.733971	1.687361	1.593667
H	1.504198	0.055896	2.246828
H	2.432816	-0.237420	-2.764582
H	4.001395	0.147943	-2.032006
H	3.388473	-2.804760	-2.509394
H	3.263285	-3.429421	-0.880707
H	7.320902	-2.225959	-1.083509

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	1.418986
O1	C13	1.339203
O2	C13	1.206121
O3	C18	1.205255
O4	C19	1.209159
N5	C18	1.370498
N5	C17	1.428391
N5	C19	1.400611
N6	C19	1.349850
N6	C20	1.440447
N6	C21	1.441094
C7	C9	1.519770
C7	C8	1.502022
C7	C10	1.509131
C7	C11	1.510353
C8	C9	1.514102
C8	H24	1.083749
C8	C12	1.477861
C9	H25	1.085112
C9	C13	1.475115
C10	H26	1.091927
C10	H28	1.089272
C10	H27	1.092106
C11	H29	1.092030
C11	H31	1.092021
C11	H30	1.088252
C12	C14	1.337314
C12	H32	1.086515
C14	C16	1.498616
C14	C15	1.499811
C15	H35	1.090165
C15	H34	1.093505
C15	H33	1.093403
C16	H38	1.093456
C16	H37	1.088345
C16	H36	1.093004
C17	H40	1.087259
C17	H39	1.087776
C18	C20	1.505776
C20	H41	1.092371
C20	H42	1.094432
C21	H43	1.091778
C21	C22	1.461910
C21	H44	1.090403
C22	C23	1.200999
C23	H45	1.067245

Solvation input


CPCM Dielectric	-0.04399273Eh
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	-1071.54624811	Eh
Nuclear Repulsion	1949.94975046	Eh
Electronic Energy	-3021.49599858	Eh
One Electron Energy	-5331.86332108	Eh
Two Electron Energy	2310.36732251	Eh
Potential Energy	-2138.40429613	Eh
Kinetic Energy	1066.85804802	Eh
Virial Ratio	2.00439440
Dispersion correction	-0.021921935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.04883	31.15732	0.10849
y	-4.71412	2.90327	-1.81085
z	-4.10219	2.40444	-1.69775
μ [Debye]			6.31538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54624811	Eh
Final Single Point Energy	-1071.56817005
CPCM Dielectric	-0.04399273	Eh
Nuclear Repulsion	1949.94975046	Eh
Dispersion correction	-0.021921935	Eh

Report data

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