Allethrin_RR_CONF52_octanol

Title:	Allethrin_RR_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453541
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_CONF52_octanol
O	-0.291228	-0.390208	0.061373
O	0.868922	0.229379	-1.755472
O	-4.259986	-2.797123	0.075181
C	2.693688	1.622162	0.393226
C	3.315910	0.334935	-0.052196
C	1.868879	0.346166	0.413900
C	3.041700	2.194664	1.746531
C	2.436485	2.689192	-0.642272
C	4.319646	-0.403834	0.735638
C	0.796702	0.076733	-0.559397
C	5.396705	-1.007606	0.224149
C	-1.438989	-0.774075	-0.701073
C	6.353402	-1.755466	1.100743
C	5.729361	-0.985455	-1.245210
C	-1.951929	-2.138571	-0.270876
C	-2.573314	0.179366	-0.433220
C	-3.701840	-0.474337	-0.087973
C	-3.432246	-1.923906	-0.069950
C	-2.369840	1.635266	-0.623050
C	-5.040678	0.031460	0.178100
C	-5.346178	1.225504	0.692298
C	-6.736653	1.701931	0.931620
H	3.426488	0.254093	-1.128910
H	1.684593	-0.054915	1.404320
H	3.983474	2.745622	1.697931
H	2.268267	2.892100	2.074425
H	3.141906	1.433847	2.519759
H	2.277297	2.291820	-1.641748
H	1.566136	3.293123	-0.376942
H	3.296412	3.359912	-0.692392
H	4.151543	-0.468690	1.806376
H	-1.197233	-0.759684	-1.766375
H	6.422873	-2.804081	0.798121
H	7.364248	-1.345961	1.020745
H	6.061191	-1.727782	2.150662
H	6.622517	-1.573380	-1.456402
H	4.923371	-1.395660	-1.856872
H	5.919622	0.027188	-1.606436
H	-1.509981	-2.445902	0.680741
H	-1.754495	-2.929079	-0.995167
H	-2.020999	2.105598	0.299857
H	-3.294007	2.137049	-0.910871
H	-1.616947	1.833049	-1.386946
H	-5.851693	-0.653913	-0.053430
H	-4.553713	1.907459	0.983786
H	-6.941303	2.608958	0.357119
H	-7.479295	0.952851	0.656986
H	-6.886694	1.964190	1.981552

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	C12	1.430396
O1	C10	1.336780
O2	C10	1.207937
O3	C18	1.211909
C4	C7	1.510068
C4	C6	1.519508
C4	C8	1.508961
C4	C5	1.497503
C5	H23	1.085392
C5	C6	1.520286
C5	C9	1.474431
C6	H24	1.084324
C6	C10	1.472910
C7	H25	1.092179
C7	H27	1.089388
C7	H26	1.091847
C8	H29	1.092081
C8	H30	1.091720
C8	H28	1.087289
C9	C11	1.336495
C9	H31	1.085792
C11	C14	1.506707
C11	C13	1.497658
C12	C16	1.505818
C12	H32	1.092484
C12	C15	1.519877
C13	H33	1.093618
C13	H35	1.090176
C13	H34	1.093574
C14	H38	1.091847
C14	H36	1.089947
C14	H37	1.091796
C15	C18	1.509235
C15	H40	1.090175
C15	H39	1.093318
C16	C19	1.482256
C16	C17	1.349109
C17	C18	1.474536
C17	C20	1.455717
C19	H41	1.093005
C19	H42	1.090281
C19	H43	1.090643
C20	H44	1.086779
C20	C21	1.335467
C21	C22	1.489187
C21	H45	1.085370
C22	H46	1.092992
C22	H48	1.092543
C22	H47	1.089982

Solvation input


CPCM Dielectric	-0.02787401Eh
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	-965.43513566	Eh
Nuclear Repulsion	1758.60881265	Eh
Electronic Energy	-2724.04394831	Eh
One Electron Energy	-4803.44441268	Eh
Two Electron Energy	2079.40046437	Eh
Potential Energy	-1926.43000008	Eh
Kinetic Energy	960.99486442	Eh
Virial Ratio	2.00462049
Dispersion correction	-0.021099047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.58174	-17.29585	1.28589
y	12.97440	-11.17213	1.80227
z	4.29555	-3.65405	0.64151
μ [Debye]			5.85896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43513566	Eh
Final Single Point Energy	-965.4562347
CPCM Dielectric	-0.02787401	Eh
Nuclear Repulsion	1758.60881265	Eh
Dispersion correction	-0.021099047	Eh

Report data

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