Bioallethrin_S_CONF166_water

Title:	Bioallethrin_S_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454248
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF166_water
O	-0.307949	0.023799	-0.981255
O	0.534506	1.949125	-0.199705
O	-4.816723	-1.123289	-1.189436
C	3.043066	1.040141	-1.886141
C	3.260644	0.789678	-0.436679
C	1.989116	0.274874	-1.093622
C	2.777216	2.447917	-2.359177
C	3.798710	0.214139	-2.898804
C	4.267718	-0.170149	0.083524
C	0.697378	0.862246	-0.709058
C	4.192793	-0.764667	1.277565
C	-1.643065	0.383111	-0.617248
C	5.260702	-1.697851	1.758653
C	3.051755	-0.561211	2.225644
C	-2.638522	-0.147695	-1.637532
C	-2.042740	-0.264781	0.684929
C	-3.228857	-0.886136	0.581176
C	-3.722000	-0.770796	-0.792887
C	-1.212342	-0.114689	1.902868
C	-4.016048	-1.542163	1.662395
C	-4.817630	-0.596694	2.509379
C	-4.812072	0.729146	2.441722
H	3.089081	1.657821	0.194614
H	1.955613	-0.788385	-1.301339
H	2.122875	2.450002	-3.233239
H	2.327770	3.081476	-1.597522
H	3.719070	2.914204	-2.655222
H	4.787918	0.640167	-3.078143
H	3.932472	-0.820340	-2.583298
H	3.268052	0.202353	-3.852257
H	5.129125	-0.376893	-0.544978
H	-1.725530	1.468163	-0.523558
H	6.062458	-1.817926	1.030491
H	5.702139	-1.339378	2.692026
H	4.847133	-2.686372	1.974134
H	3.409192	-0.166286	3.180114
H	2.290354	0.119304	1.847622
H	2.566784	-1.514544	2.451606
H	-2.188266	-0.926744	-2.258236
H	-3.033771	0.619117	-2.303035
H	-1.093512	0.942493	2.153086
H	-0.207411	-0.517829	1.748910
H	-1.650787	-0.621152	2.761249
H	-4.695266	-2.281573	1.228682
H	-3.353023	-2.114646	2.318166
H	-5.446841	-1.079564	3.250964
H	-5.418687	1.318772	3.117579
H	-4.204355	1.278757	1.732334

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	1.429735
O1	C10	1.337074
O2	C10	1.211311
O3	C18	1.216520
C4	C7	1.508732
C4	C5	1.486947
C4	C6	1.524641
C4	C8	1.509557
C5	H23	1.087031
C5	C6	1.520980
C5	C9	1.485287
C6	H24	1.083877
C6	C10	1.470198
C7	H26	1.087896
C7	H27	1.091859
C7	H25	1.091857
C8	H28	1.091877
C8	H30	1.091242
C8	H29	1.089763
C9	H31	1.086177
C9	C11	1.335964
C11	C13	1.497567
C11	C14	1.497403
C12	C15	1.521075
C12	H32	1.092207
C12	C16	1.508366
C13	H34	1.092957
C13	H35	1.092998
C13	H33	1.089702
C14	H37	1.088914
C14	H36	1.093042
C14	H38	1.093206
C15	H40	1.089549
C15	H39	1.093125
C15	C18	1.508511
C16	C17	1.343027
C16	C19	1.481710
C17	C20	1.489656
C17	C18	1.464426
C19	H41	1.092869
C19	H42	1.093669
C19	H43	1.088833
C20	H45	1.094246
C20	C21	1.501275
C20	H44	1.093696
C21	H46	1.085826
C21	C22	1.327577
C22	H48	1.083801
C22	H47	1.082785

Solvation input


CPCM Dielectric	-0.03567300Eh
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	-965.41733110	Eh
Nuclear Repulsion	1811.25173829	Eh
Electronic Energy	-2776.66906939	Eh
One Electron Energy	-4908.50353816	Eh
Two Electron Energy	2131.83446878	Eh
Potential Energy	-1926.40344947	Eh
Kinetic Energy	960.98611837	Eh
Virial Ratio	2.00461111
Dispersion correction	-0.023745051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.79727	-18.57966	2.21760
y	-0.64068	0.10412	-0.53656
z	7.05236	-6.29733	0.75503
μ [Debye]			6.10863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4173311	Eh
Final Single Point Energy	-965.44107615
CPCM Dielectric	-0.035673	Eh
Nuclear Repulsion	1811.25173829	Eh
Dispersion correction	-0.023745051	Eh

Report data

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