Allethrin_RS_CONF39_octanol

Title:	Allethrin_RS_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453754
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_CONF39_octanol
O	-0.363033	0.415238	0.480485
O	0.701444	-1.534900	0.216249
O	-4.694540	1.389663	1.578111
C	2.900623	0.258719	-1.104269
C	3.317917	0.147576	0.328481
C	1.880954	0.547763	-0.016453
C	2.789565	-0.966727	-1.976860
C	3.373305	1.475278	-1.864697
C	3.657631	-1.129257	0.984119
C	0.721146	-0.326764	0.229303
C	4.646279	-1.313411	1.866823
C	-1.614353	-0.225300	0.748606
C	5.583993	-0.246852	2.350951
C	4.872988	-2.663232	2.480103
C	-2.409424	0.596763	1.752918
C	-2.467590	-0.254398	-0.497129
C	-3.667630	0.311106	-0.291142
C	-3.735811	0.843458	1.075045
C	-1.968195	-0.878168	-1.746130
C	-4.792615	0.466306	-1.266133
C	-4.623386	1.711951	-2.084895
C	-4.505108	1.733706	-3.406513
H	3.880131	1.000755	0.691636
H	1.661861	1.598680	0.131522
H	2.529347	-1.876497	-1.444143
H	2.042517	-0.815713	-2.759082
H	3.746894	-1.143568	-2.471310
H	3.448452	2.354768	-1.223765
H	4.359163	1.296586	-2.299069
H	2.690081	1.716680	-2.681742
H	3.056270	-1.993093	0.730452
H	-1.442922	-1.241983	1.109071
H	6.597470	-0.641876	2.444757
H	5.297082	0.100452	3.347402
H	5.634838	0.625566	1.702072
H	4.819035	-2.612007	3.571250
H	5.869595	-3.043835	2.240282
H	4.141992	-3.398343	2.143475
H	-1.926159	1.553137	1.965373
H	-2.550678	0.085941	2.706181
H	-2.726335	-0.901366	-2.526380
H	-1.108960	-0.328414	-2.138948
H	-1.631010	-1.900008	-1.562110
H	-5.735339	0.518081	-0.713781
H	-4.856624	-0.405256	-1.920125
H	-4.588752	2.645170	-1.529825
H	-4.376326	2.664034	-3.945408
H	-4.532568	0.827129	-4.000600

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	1.337574
O1	C12	1.431076
O2	C10	1.208367
O3	C18	1.212673
C4	C6	1.518754
C4	C8	1.510528
C4	C5	1.496416
C4	C7	1.508465
C5	C6	1.531010
C5	H23	1.084380
C5	C9	1.474981
C6	H24	1.083663
C6	C10	1.473210
C7	H27	1.091894
C7	H26	1.092134
C7	H25	1.085902
C8	H28	1.090845
C8	H29	1.092028
C8	H30	1.092077
C9	C11	1.338097
C9	H31	1.082679
C11	C14	1.499842
C11	C13	1.500412
C12	H32	1.092231
C12	C16	1.510204
C12	C15	1.522028
C13	H33	1.091778
C13	H34	1.093550
C13	H35	1.088459
C14	H36	1.093680
C14	H37	1.093434
C14	H38	1.089982
C15	C18	1.509859
C15	H39	1.092398
C15	H40	1.090689
C16	C17	1.342506
C16	C19	1.482730
C17	C20	1.496758
C17	C18	1.467826
C19	H42	1.093078
C19	H43	1.091657
C19	H41	1.088166
C20	H44	1.093847
C20	C21	1.500214
C20	H45	1.091523
C21	H46	1.086370
C21	C22	1.327078
C22	H48	1.084239
C22	H47	1.082822

Solvation input


CPCM Dielectric	-0.02781635Eh
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	-965.42642612	Eh
Nuclear Repulsion	1789.30274527	Eh
Electronic Energy	-2754.72917139	Eh
One Electron Energy	-4864.91071379	Eh
Two Electron Energy	2110.18154240	Eh
Potential Energy	-1926.41158956	Eh
Kinetic Energy	960.98516344	Eh
Virial Ratio	2.00462157
Dispersion correction	-0.022333411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.54113	-20.74975	1.79137
y	-3.27101	3.20103	-0.06998
z	-7.76580	6.84315	-0.92265
μ [Debye]			5.12486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42642612	Eh
Final Single Point Energy	-965.44875953
CPCM Dielectric	-0.02781635	Eh
Nuclear Repulsion	1789.30274527	Eh
Dispersion correction	-0.022333411	Eh

Report data

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