Bioallethrin_S_CONF432_water

Title:	Bioallethrin_S_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454291
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_CONF432_water
O	-0.285554	0.077866	-0.963003
O	0.184474	-0.833811	-2.942327
O	-4.139112	-2.146721	0.238107
C	2.657421	1.076232	-1.147329
C	2.500616	-0.018533	-0.136356
C	1.985226	-0.233036	-1.538998
C	1.857247	2.344030	-0.980566
C	4.017413	1.312180	-1.755895
C	3.653861	-0.829076	0.334165
C	0.559678	-0.358957	-1.891550
C	4.387313	-0.547324	1.414243
C	-1.686859	-0.008020	-1.248038
C	5.526358	-1.424256	1.835869
C	4.145405	0.647372	2.284253
C	-2.252313	-1.416957	-1.106792
C	-2.409138	0.813415	-0.213996
C	-3.378898	0.110612	0.391941
C	-3.369543	-1.269234	-0.101794
C	-2.047118	2.233124	0.009040
C	-4.327479	0.554389	1.457066
C	-3.759583	0.254959	2.813704
C	-4.262189	-0.630567	3.664726
H	1.735922	0.175934	0.609870
H	2.598725	-0.865830	-2.171882
H	0.960004	2.210512	-0.380989
H	2.470337	3.094174	-0.477319
H	1.563318	2.759003	-1.946627
H	4.565047	0.387146	-1.933155
H	3.925799	1.832577	-2.710935
H	4.623957	1.935909	-1.095747
H	3.909389	-1.708529	-0.250359
H	-1.879219	0.408850	-2.240618
H	5.664869	-2.269902	1.162688
H	6.461857	-0.860305	1.869928
H	5.367181	-1.816856	2.843495
H	5.046381	1.262666	2.347903
H	3.334392	1.282289	1.930778
H	3.911166	0.341562	3.307276
H	-1.509501	-2.118729	-0.719914
H	-2.628302	-1.824861	-2.045188
H	-2.829493	2.775890	0.536470
H	-1.847857	2.739126	-0.936721
H	-1.136218	2.308381	0.607351
H	-4.514166	1.626960	1.366131
H	-5.287659	0.049262	1.332928
H	-2.862046	0.806236	3.079779
H	-3.802763	-0.809534	4.628566
H	-5.151772	-1.204857	3.432684

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	1.329448
O1	C12	1.432577
O2	C10	1.212599
O3	C18	1.215628
C4	C8	1.508510
C4	C7	1.508443
C4	C5	1.498387
C4	C6	1.522969
C5	H23	1.086015
C5	C6	1.509650
C5	C9	1.486050
C6	H24	1.085058
C6	C10	1.473885
C7	H25	1.087366
C7	H26	1.091720
C7	H27	1.091728
C8	H30	1.092121
C8	H29	1.091470
C8	H28	1.089501
C9	H31	1.086462
C9	C11	1.335629
C11	C13	1.498066
C11	C14	1.497577
C12	C15	1.524727
C12	H32	1.093617
C12	C16	1.505219
C13	H34	1.092867
C13	H33	1.089713
C13	H35	1.093061
C14	H38	1.093144
C14	H37	1.088947
C14	H36	1.092884
C15	C18	1.509982
C15	H39	1.092670
C15	H40	1.090110
C16	C19	1.482018
C16	C17	1.342209
C17	C20	1.493732
C17	C18	1.465550
C19	H41	1.088526
C19	H42	1.090966
C19	H43	1.092419
C20	C21	1.500877
C20	H44	1.092488
C20	H45	1.092021
C21	H46	1.086405
C21	C22	1.327030
C22	H47	1.082631
C22	H48	1.083979

Solvation input


CPCM Dielectric	-0.03965015Eh
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	-965.41634181	Eh
Nuclear Repulsion	1810.59479420	Eh
Electronic Energy	-2776.01113601	Eh
One Electron Energy	-4907.02380486	Eh
Two Electron Energy	2131.01266885	Eh
Potential Energy	-1926.41930816	Eh
Kinetic Energy	961.00296634	Eh
Virial Ratio	2.00459247
Dispersion correction	-0.023684042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17196	-19.42900	1.74296
y	11.89986	-9.17266	2.72719
z	11.12944	-10.34296	0.78648
μ [Debye]			8.46615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41634181	Eh
Final Single Point Energy	-965.44002586
CPCM Dielectric	-0.03965015	Eh
Nuclear Repulsion	1810.5947942	Eh
Dispersion correction	-0.023684042	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License