Allethrin_RS_CONF171_water

Title:	Allethrin_RS_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453803
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_RS_CONF171_water
O	-0.066852	0.738682	0.327040
O	1.306870	0.796993	-1.431705
O	-3.700159	-1.714580	-1.041110
C	3.553343	1.275124	0.707690
C	3.465754	-0.196671	0.517908
C	2.191538	0.605679	0.795492
C	3.906008	2.179177	-0.446379
C	4.094662	1.771074	2.027927
C	3.738248	-0.845381	-0.789405
C	1.150464	0.729604	-0.233862
C	3.162044	-1.968508	-1.223785
C	-1.196477	0.793216	-0.547221
C	2.099698	-2.696253	-0.460939
C	3.532185	-2.576779	-2.541837
C	-1.564308	-0.561511	-1.142205
C	-2.386482	1.201056	0.277927
C	-3.408071	0.341516	0.139634
C	-2.998758	-0.775258	-0.718679
C	-2.339087	2.442986	1.085180
C	-4.765737	0.395385	0.761757
C	-4.788616	-0.381046	2.046116
C	-5.487956	-1.490753	2.246754
H	3.754848	-0.789636	1.382043
H	1.796256	0.504695	1.799144
H	3.468604	3.168838	-0.303277
H	4.989485	2.304567	-0.488815
H	3.584283	1.809813	-1.415763
H	3.723760	2.772405	2.253540
H	3.815500	1.116546	2.854269
H	5.184823	1.819661	1.996380
H	4.490573	-0.375776	-1.417020
H	-1.023823	1.543873	-1.323058
H	1.848973	-2.224318	0.487304
H	2.410004	-3.723402	-0.251772
H	1.183786	-2.768682	-1.053953
H	4.292121	-1.995857	-3.063866
H	2.658091	-2.654267	-3.193548
H	3.911887	-3.593564	-2.413559
H	-0.939024	-1.365626	-0.745448
H	-1.478333	-0.589642	-2.228753
H	-3.322879	2.740410	1.442743
H	-1.696005	2.307913	1.957736
H	-1.914257	3.264770	0.506104
H	-5.506337	-0.007693	0.067759
H	-5.041841	1.433989	0.957927
H	-4.164730	0.012728	2.843361
H	-5.460149	-2.010399	3.195929
H	-6.118686	-1.917413	1.475392

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	1.340355
O1	C12	1.429461
O2	C10	1.209889
O3	C18	1.215833
C4	C5	1.486563
C4	C6	1.519993
C4	C7	1.507833
C4	C8	1.510635
C5	C6	1.531158
C5	H23	1.087158
C5	C9	1.484636
C6	H24	1.083403
C6	C10	1.469273
C7	H27	1.086113
C7	H26	1.091534
C7	H25	1.091435
C8	H29	1.090495
C8	H30	1.091699
C8	H28	1.091391
C9	C11	1.334957
C9	H31	1.086472
C11	C13	1.496705
C11	C14	1.498085
C12	H32	1.093260
C12	C16	1.504432
C12	C15	1.524661
C13	H34	1.093195
C13	H33	1.088462
C13	H35	1.093529
C14	H38	1.092923
C14	H37	1.093056
C14	H36	1.089719
C15	H40	1.090307
C15	C18	1.510864
C15	H39	1.093159
C16	C17	1.342229
C16	C19	1.481990
C17	C20	1.494388
C17	C18	1.466773
C19	H43	1.091393
C19	H41	1.088191
C19	H42	1.092315
C20	H45	1.092435
C20	H44	1.092059
C20	C21	1.500982
C21	H46	1.086228
C21	C22	1.326944
C22	H47	1.082469
C22	H48	1.083909

Solvation input


CPCM Dielectric	-0.03892598Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41596862	Eh
Nuclear Repulsion	1827.08559237	Eh
Electronic Energy	-2792.50156099	Eh
One Electron Energy	-4940.90989272	Eh
Two Electron Energy	2148.40833173	Eh
Potential Energy	-1926.41836197	Eh
Kinetic Energy	961.00239335	Eh
Virial Ratio	2.00459268
Dispersion correction	-0.023695467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.62036	-12.54675	1.07361
y	0.66474	1.04490	1.70964
z	4.87240	-3.23418	1.63822
μ [Debye]			6.60832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41596862	Eh
Final Single Point Energy	-965.43966409
CPCM Dielectric	-0.03892598	Eh
Nuclear Repulsion	1827.08559237	Eh
Dispersion correction	-0.023695467	Eh

Report data

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