Bioallethrin_S_CONF212_water

Title:	Bioallethrin_S_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454261
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_CONF212_water
O	-0.494263	-0.233425	-0.170197
O	0.689043	-0.526947	-2.052457
O	-4.886151	-1.637168	0.169336
C	2.900606	-1.351759	0.028562
C	3.176077	0.023178	-0.493285
C	1.804927	-0.293258	0.051804
C	2.842636	-2.503929	-0.941931
C	3.459721	-1.738426	1.374950
C	4.039592	0.985395	0.238161
C	0.646190	-0.366028	-0.854200
C	5.353510	1.119871	0.041625
C	-1.748437	-0.271977	-0.856688
C	6.159956	2.122402	0.808570
C	6.126726	0.293857	-0.939326
C	-2.556403	-1.515087	-0.507382
C	-2.590452	0.887375	-0.394480
C	-3.814368	0.489839	-0.011849
C	-3.899445	-0.972262	-0.081332
C	-2.047493	2.264829	-0.438837
C	-4.961960	1.317479	0.469179
C	-4.964770	1.392582	1.967972
C	-5.887372	0.844427	2.748761
H	3.223791	0.083307	-1.577263
H	1.578793	0.099292	1.037437
H	2.566901	-2.204040	-1.950357
H	3.825169	-2.975890	-1.001673
H	2.135000	-3.265459	-0.608244
H	4.496515	-2.066580	1.274065
H	3.441740	-0.915319	2.088423
H	2.891192	-2.565387	1.804142
H	3.558725	1.613515	0.982595
H	-1.586421	-0.190370	-1.933331
H	6.643416	2.835105	0.135457
H	5.551356	2.685999	1.515450
H	6.962230	1.633491	1.366969
H	6.937486	-0.238564	-0.435660
H	5.515898	-0.444485	-1.456570
H	6.599009	0.928062	-1.694129
H	-2.107019	-2.058553	0.327014
H	-2.658555	-2.214674	-1.337095
H	-1.292950	2.403607	0.338649
H	-2.819242	3.017289	-0.289182
H	-1.553718	2.455710	-1.393481
H	-4.895699	2.324252	0.050185
H	-5.900089	0.884077	0.115338
H	-4.128463	1.923493	2.413895
H	-5.834139	0.925206	3.826985
H	-6.734521	0.304603	2.340751

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	1.336442
O1	C12	1.430283
O2	C10	1.209773
O3	C18	1.215945
C4	C6	1.523639
C4	C8	1.508271
C4	C7	1.507552
C4	C5	1.496215
C5	H23	1.086692
C5	C9	1.485440
C5	C6	1.509075
C6	H24	1.084760
C6	C10	1.472688
C7	H26	1.091644
C7	H25	1.087606
C7	H27	1.091798
C8	H29	1.089437
C8	H28	1.092156
C8	H30	1.091465
C9	H31	1.086255
C9	C11	1.335324
C11	C14	1.497474
C11	C13	1.497875
C12	H32	1.091819
C12	C15	1.523203
C12	C16	1.505564
C13	H33	1.093051
C13	H34	1.089823
C13	H35	1.092926
C14	H36	1.092924
C14	H38	1.093158
C14	H37	1.088945
C15	H40	1.090083
C15	C18	1.509947
C15	H39	1.092482
C16	C19	1.481267
C16	C17	1.342539
C17	C18	1.466221
C17	C20	1.494437
C19	H43	1.091602
C19	H42	1.088205
C19	H41	1.092282
C20	H45	1.092303
C20	C21	1.500676
C20	H44	1.092492
C21	C22	1.327140
C21	H46	1.086335
C22	H47	1.082555
C22	H48	1.084225

Solvation input


CPCM Dielectric	-0.03665973Eh
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	-965.41723757	Eh
Nuclear Repulsion	1765.89302989	Eh
Electronic Energy	-2731.31026746	Eh
One Electron Energy	-4817.97627825	Eh
Two Electron Energy	2086.66601079	Eh
Potential Energy	-1926.42121942	Eh
Kinetic Energy	961.00398185	Eh
Virial Ratio	2.00459234
Dispersion correction	-0.022254576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.70693	-22.61393	2.09301
y	4.68044	-3.20659	1.47385
z	5.56825	-5.11127	0.45697
μ [Debye]			6.60952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41723757	Eh
Final Single Point Energy	-965.43949214
CPCM Dielectric	-0.03665973	Eh
Nuclear Repulsion	1765.89302989	Eh
Dispersion correction	-0.022254576	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License