Allethrin_RR_CONF58_octanol

Title:	Allethrin_RR_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453544
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_CONF58_octanol
O	-0.107497	-0.330611	-0.023937
O	0.940525	0.496986	-1.826247
O	-3.984367	-2.866226	0.056196
C	2.693653	1.862600	0.429308
C	3.426474	0.735942	-0.211637
C	2.020820	0.500651	0.307735
C	3.052967	2.266947	1.838500
C	2.239050	3.021221	-0.423797
C	4.582495	0.059355	0.431704
C	0.927357	0.244550	-0.644514
C	4.901318	-1.226703	0.263482
C	-1.257293	-0.735142	-0.773185
C	6.101634	-1.828314	0.926927
C	4.102119	-2.169081	-0.582115
C	-1.713534	-2.121248	-0.348785
C	-2.421192	0.174227	-0.474853
C	-3.517379	-0.523345	-0.111234
C	-3.194849	-1.961874	-0.109750
C	-2.280903	1.638559	-0.659927
C	-4.868011	-0.066920	0.184913
C	-5.202515	1.105588	0.729856
C	-6.603208	1.538654	0.990302
H	3.478009	0.798686	-1.296191
H	1.937930	-0.044824	1.241121
H	3.335793	1.417890	2.461033
H	3.887234	2.971784	1.837818
H	2.207646	2.760865	2.321598
H	2.061171	2.747413	-1.461517
H	1.322270	3.465690	-0.030333
H	3.005180	3.799159	-0.421642
H	5.223704	0.672831	1.058893
H	-1.034311	-0.700483	-1.842172
H	6.799346	-2.230778	0.187669
H	6.640706	-1.105298	1.539308
H	5.815680	-2.666467	1.568248
H	3.711395	-2.992911	0.021648
H	3.260390	-1.694605	-1.083845
H	4.732019	-2.625473	-1.350273
H	-1.238133	-2.425363	0.587442
H	-1.507172	-2.895239	-1.088153
H	-1.907654	2.114837	0.250498
H	-3.234943	2.107596	-0.900750
H	-1.571447	1.870418	-1.454853
H	-5.661051	-0.770792	-0.054395
H	-4.426464	1.803554	1.027915
H	-7.327574	0.773564	0.710822
H	-6.750333	1.780869	2.045392
H	-6.838711	2.448127	0.432007

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	1.336731
O1	C12	1.430751
O2	C10	1.208466
O3	C18	1.211911
C4	C6	1.523939
C4	C7	1.509445
C4	C8	1.508925
C4	C5	1.489025
C5	C6	1.516896
C5	H23	1.087589
C5	C9	1.485948
C6	H24	1.084262
C6	C10	1.472422
C7	H25	1.090154
C7	H27	1.091745
C7	H26	1.092153
C8	H29	1.092178
C8	H30	1.091855
C8	H28	1.087876
C9	C11	1.335624
C9	H31	1.086677
C11	C13	1.497616
C11	C14	1.497274
C12	H32	1.092545
C12	C15	1.519724
C12	C16	1.506856
C13	H35	1.093418
C13	H34	1.090120
C13	H33	1.093289
C14	H38	1.093222
C14	H37	1.088746
C14	H36	1.093568
C15	C18	1.508917
C15	H40	1.090097
C15	H39	1.093167
C16	C17	1.349241
C16	C19	1.482633
C17	C18	1.474243
C17	C20	1.456102
C19	H41	1.093174
C19	H42	1.090038
C19	H43	1.090410
C20	H44	1.087022
C20	C21	1.335526
C21	C22	1.489067
C21	H45	1.085473
C22	H48	1.092839
C22	H47	1.092487
C22	H46	1.090036

Solvation input


CPCM Dielectric	-0.02707147Eh
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	-965.43508069	Eh
Nuclear Repulsion	1781.01886071	Eh
Electronic Energy	-2746.45394140	Eh
One Electron Energy	-4848.23178655	Eh
Two Electron Energy	2101.77784515	Eh
Potential Energy	-1926.42957067	Eh
Kinetic Energy	960.99448998	Eh
Virial Ratio	2.00462083
Dispersion correction	-0.022095841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.76611	-13.62975	1.13636
y	10.75929	-9.17901	1.58028
z	5.98534	-5.26840	0.71694
μ [Debye]			5.27238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43508069	Eh
Final Single Point Energy	-965.45717653
CPCM Dielectric	-0.02707147	Eh
Nuclear Repulsion	1781.01886071	Eh
Dispersion correction	-0.022095841	Eh

Report data

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