Allethrin_CONF131_octanol

Title:	Allethrin_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453303
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_CONF131_octanol
O	0.314650	1.797356	0.192586
O	0.283914	-0.251642	-0.704280
O	4.517302	0.654532	-1.650587
C	-2.643723	0.685374	-1.479184
C	-2.685054	-0.298191	-0.347846
C	-1.767435	0.904145	-0.256791
C	-2.032898	0.249104	-2.788049
C	-3.780507	1.662467	-1.656124
C	-3.822157	-0.391377	0.591676
C	-0.305113	0.720606	-0.295953
C	-4.515883	-1.493085	0.896122
C	1.740589	1.826499	0.266472
C	-5.634020	-1.441994	1.893897
C	-4.272409	-2.846560	0.302724
C	2.483238	1.843019	-1.065945
C	2.343913	0.682485	1.040094
C	3.434402	0.194339	0.428821
C	3.612810	0.856539	-0.866889
C	1.771598	0.255730	2.339346
C	4.323330	-0.911513	0.903523
C	3.721063	-2.245971	0.573717
C	3.337890	-3.142571	1.474112
H	-2.170187	-1.229746	-0.558976
H	-2.096145	1.707512	0.393864
H	-1.290480	-0.538459	-2.676853
H	-2.815150	-0.133883	-3.446566
H	-1.558974	1.089710	-3.299783
H	-4.603319	1.195813	-2.201955
H	-4.177227	2.029354	-0.710258
H	-3.453591	2.529735	-2.233256
H	-4.107426	0.533810	1.084754
H	1.931686	2.750353	0.817627
H	-5.452336	-2.131893	2.722487
H	-5.769411	-0.444549	2.312379
H	-6.580830	-1.748151	1.440517
H	-4.027574	-3.574193	1.081108
H	-5.177907	-3.215674	-0.186545
H	-3.472473	-2.867194	-0.435099
H	2.874063	2.829675	-1.317750
H	1.861818	1.522461	-1.904115
H	2.501622	-0.269737	2.953120
H	0.931255	-0.426325	2.182566
H	1.390926	1.106349	2.906480
H	5.300954	-0.817958	0.422518
H	4.489331	-0.833621	1.980086
H	3.582985	-2.455985	-0.483172
H	2.898769	-4.086860	1.177457
H	3.457517	-2.974364	2.538532

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	1.334978
O1	C12	1.428149
O2	C10	1.207870
O3	C18	1.213711
C4	C5	1.499678
C4	C8	1.509403
C4	C6	1.519864
C4	C7	1.508829
C5	C6	1.515232
C5	H23	1.085108
C5	C9	1.477968
C6	C10	1.474315
C6	H24	1.084804
C7	H26	1.091898
C7	H27	1.092288
C7	H25	1.088028
C8	H29	1.089337
C8	H30	1.091838
C8	H28	1.092116
C9	C11	1.337050
C9	H31	1.086497
C11	C13	1.499465
C11	C14	1.497763
C12	H32	1.092610
C12	C16	1.507070
C12	C15	1.525495
C13	H33	1.093403
C13	H34	1.090117
C13	H35	1.093497
C14	H38	1.088442
C14	H37	1.093415
C14	H36	1.093287
C15	H39	1.090706
C15	H40	1.091535
C15	C18	1.512845
C16	C17	1.342053
C16	C19	1.482471
C17	C18	1.466016
C17	C20	1.496143
C19	H43	1.090919
C19	H41	1.088930
C19	H42	1.093597
C20	C21	1.500758
C20	H44	1.093557
C20	H45	1.092067
C21	H46	1.086364
C21	C22	1.327187
C22	H47	1.082826
C22	H48	1.084248

Solvation input


CPCM Dielectric	-0.03077836Eh
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	-965.42686023	Eh
Nuclear Repulsion	1821.50238864	Eh
Electronic Energy	-2786.92924887	Eh
One Electron Energy	-4929.77296034	Eh
Two Electron Energy	2142.84371147	Eh
Potential Energy	-1926.41626885	Eh
Kinetic Energy	960.98940862	Eh
Virial Ratio	2.00461759
Dispersion correction	-0.023120827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.85989	21.73677	-2.12312
y	-8.96216	9.87382	0.91167
z	4.77320	-3.09777	1.67543
μ [Debye]			7.25452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42686023	Eh
Final Single Point Energy	-965.44998105
CPCM Dielectric	-0.03077836	Eh
Nuclear Repulsion	1821.50238864	Eh
Dispersion correction	-0.023120827	Eh

Report data

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