Allethrin_RR_CONF116_octanol

Title:	Allethrin_RR_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453506
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF116_octanol
O	0.139300	0.303926	-0.871710
O	0.802428	2.368176	-1.430921
O	-4.049792	-1.594824	-1.305993
C	3.100824	-0.351483	-1.635935
C	2.787833	-0.547806	-0.190540
C	2.443444	0.773956	-0.847681
C	4.527958	-0.092812	-2.054244
C	2.316201	-1.122841	-2.668865
C	3.844095	-0.608265	0.853695
C	1.063322	1.239207	-1.085487
C	3.677561	-0.249657	2.129359
C	-1.242026	0.583920	-1.113892
C	4.785906	-0.379523	3.128321
C	2.394730	0.301961	2.669301
C	-1.910628	-0.596060	-1.794957
C	-1.978510	0.748149	0.189455
C	-3.077107	-0.037146	0.255808
C	-3.155512	-0.845943	-0.978413
C	-1.478742	1.721199	1.190924
C	-4.033053	-0.071124	1.351807
C	-5.107838	-0.858869	1.463093
C	-6.034538	-0.827404	2.627922
H	1.929257	-1.186834	-0.003257
H	3.106979	1.603234	-0.627915
H	5.070439	-1.032395	-2.180570
H	4.556784	0.432408	-3.010954
H	5.075311	0.513192	-1.332129
H	2.219730	-0.553871	-3.595896
H	2.838523	-2.051377	-2.909122
H	1.316319	-1.394883	-2.336405
H	4.809689	-1.005599	0.553222
H	-1.338198	1.496039	-1.707733
H	4.498364	-1.040120	3.950779
H	5.698237	-0.775770	2.682312
H	5.023221	0.587598	3.579632
H	2.552592	1.290967	3.107636
H	1.613864	0.391497	1.915635
H	2.009963	-0.331332	3.473211
H	-1.280507	-1.488222	-1.750284
H	-2.153119	-0.417559	-2.842637
H	-1.246697	2.676541	0.718106
H	-0.551531	1.363189	1.645218
H	-2.185726	1.905291	1.996229
H	-3.836414	0.623651	2.163184
H	-5.348974	-1.571792	0.684947
H	-5.731858	-0.097534	3.379078
H	-7.052148	-0.586907	2.309800
H	-6.090393	-1.807467	3.108196

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	C10	1.332016
O1	C12	1.430074
O2	C10	1.209116
O3	C18	1.211556
C4	C7	1.509505
C4	C6	1.523189
C4	C5	1.491869
C4	C8	1.509162
C5	H23	1.086547
C5	C9	1.486530
C5	C6	1.515748
C6	H24	1.084563
C6	C10	1.475719
C7	H27	1.090085
C7	H26	1.091779
C7	H25	1.092273
C8	H30	1.088256
C8	H28	1.091980
C8	H29	1.092118
C9	H31	1.086522
C9	C11	1.335534
C11	C14	1.497156
C11	C13	1.497738
C12	C16	1.506019
C12	H32	1.092638
C12	C15	1.517640
C13	H34	1.090084
C13	H33	1.093392
C13	H35	1.093308
C14	H37	1.088936
C14	H36	1.093248
C14	H38	1.093333
C15	H40	1.090091
C15	H39	1.093161
C15	C18	1.509610
C16	C17	1.352038
C16	C19	1.483083
C17	C20	1.454717
C17	C18	1.477701
C19	H41	1.090908
C19	H42	1.092829
C19	H43	1.087305
C20	C21	1.337195
C20	H44	1.086145
C21	C22	1.488822
C21	H45	1.082551
C22	H46	1.090211
C22	H47	1.092964
C22	H48	1.092843

Solvation input


CPCM Dielectric	-0.02749983Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43285318	Eh
Nuclear Repulsion	1811.13269252	Eh
Electronic Energy	-2776.56554570	Eh
One Electron Energy	-4908.21281891	Eh
Two Electron Energy	2131.64727322	Eh
Potential Energy	-1926.42894823	Eh
Kinetic Energy	960.99609504	Eh
Virial Ratio	2.00461683
Dispersion correction	-0.023140306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.41674	-13.07631	1.34044
y	-2.29806	2.33558	0.03753
z	12.33693	-11.13866	1.19827
μ [Debye]			4.57102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43285318	Eh
Final Single Point Energy	-965.45599349
CPCM Dielectric	-0.02749983	Eh
Nuclear Repulsion	1811.13269252	Eh
Dispersion correction	-0.023140306	Eh

Report data

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