Allethrin_RR_CONF73_octanol

Title:	Allethrin_RR_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453549
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_CONF73_octanol
O	-0.269477	-0.530244	0.128083
O	0.770833	0.272587	-1.688125
O	-4.331294	-2.660658	0.493047
C	2.660295	1.492753	0.518245
C	3.320558	0.309505	-0.122689
C	1.908798	0.175642	0.416131
C	3.066120	1.909838	1.910998
C	2.278886	2.663066	-0.355412
C	4.402861	-0.453978	0.530337
C	0.779059	-0.005367	-0.512778
C	5.555083	-0.842507	-0.026241
C	-1.474374	-0.812933	-0.586948
C	6.555027	-1.636259	0.760531
C	5.967487	-0.551175	-1.436693
C	-2.047874	-2.149059	-0.139742
C	-2.537557	0.206195	-0.253775
C	-3.686891	-0.386664	0.127413
C	-3.483725	-1.843433	0.205597
C	-2.257506	1.654035	-0.402190
C	-4.979236	0.196739	0.466355
C	-5.548914	1.233933	-0.150107
C	-6.874125	1.804581	0.217864
H	3.373613	0.370450	-1.204390
H	1.804083	-0.357436	1.354873
H	3.256403	1.064750	2.571358
H	3.973652	2.516344	1.878545
H	2.282159	2.514131	2.371770
H	2.103729	2.388868	-1.393281
H	1.380253	3.158220	0.019584
H	3.083967	3.400585	-0.346806
H	4.229618	-0.731041	1.566420
H	-1.279013	-0.801902	-1.661884
H	7.506099	-1.103007	0.841826
H	6.206560	-1.856468	1.769721
H	6.777073	-2.586595	0.267201
H	5.275620	0.092205	-1.976060
H	6.947551	-0.068023	-1.456265
H	6.073216	-1.477724	-2.007336
H	-1.537225	-2.523348	0.750867
H	-1.983837	-2.925217	-0.903030
H	-1.292572	1.919446	0.033169
H	-3.020466	2.268439	0.071812
H	-2.212597	1.931101	-1.458733
H	-5.520311	-0.292954	1.271968
H	-5.044092	1.700813	-0.990916
H	-7.328815	1.277329	1.056451
H	-6.783181	2.859325	0.488819
H	-7.566039	1.763947	-0.626581

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	1.429321
O1	C10	1.336273
O2	C10	1.207794
O3	C18	1.211964
C4	C6	1.519854
C4	C7	1.509442
C4	C8	1.509431
C4	C5	1.498939
C5	C6	1.517008
C5	H23	1.084715
C5	C9	1.476729
C6	H24	1.084608
C6	C10	1.473752
C7	H26	1.092024
C7	H25	1.089246
C7	H27	1.091822
C8	H29	1.092401
C8	H30	1.091863
C8	H28	1.087675
C9	H31	1.086391
C9	C11	1.337292
C11	C14	1.498108
C11	C13	1.499647
C12	C16	1.509962
C12	H32	1.092600
C12	C15	1.521226
C13	H34	1.090131
C13	H33	1.093391
C13	H35	1.093534
C14	H36	1.087904
C14	H38	1.093300
C14	H37	1.092861
C15	H40	1.090473
C15	C18	1.508090
C15	H39	1.092721
C16	C19	1.482126
C16	C17	1.348241
C17	C18	1.472944
C17	C20	1.457874
C19	H43	1.093191
C19	H42	1.088245
C19	H41	1.091365
C20	H44	1.087002
C20	C21	1.334290
C21	C22	1.489035
C21	H45	1.086178
C22	H47	1.092782
C22	H46	1.089938
C22	H48	1.092467

Solvation input


CPCM Dielectric	-0.02875686Eh
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	-965.43662743	Eh
Nuclear Repulsion	1757.74076981	Eh
Electronic Energy	-2723.17739725	Eh
One Electron Energy	-4801.72315921	Eh
Two Electron Energy	2078.54576196	Eh
Potential Energy	-1926.42984312	Eh
Kinetic Energy	960.99321568	Eh
Virial Ratio	2.00462377
Dispersion correction	-0.021303578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.13574	-17.79286	1.34288
y	13.27647	-11.62659	1.64988
z	2.19223	-1.93057	0.26166
μ [Debye]			5.44793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43662743	Eh
Final Single Point Energy	-965.45793101
CPCM Dielectric	-0.02875686	Eh
Nuclear Repulsion	1757.74076981	Eh
Dispersion correction	-0.021303578	Eh

Report data

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