Bioallethrin_S_CONF338_water

Title:	Bioallethrin_S_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454285
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_CONF338_water
O	-0.123220	-0.327217	-0.800220
O	0.335116	0.264448	-2.910326
O	-3.635384	-2.299991	1.277764
C	2.114378	1.697605	-0.122309
C	2.515372	0.277140	0.119286
C	1.952071	0.676262	-1.237636
C	0.913370	2.242215	0.613533
C	3.165793	2.752797	-0.370132
C	3.920104	-0.167040	0.227854
C	0.652409	0.199250	-1.742060
C	4.334343	-1.356187	0.679181
C	-1.426773	-0.827701	-1.122006
C	5.796125	-1.679654	0.758922
C	3.429341	-2.461272	1.132734
C	-1.745748	-2.006352	-0.214542
C	-2.470707	0.212898	-0.796691
C	-3.360059	-0.237349	0.102273
C	-3.007875	-1.601686	0.505268
C	-2.446901	1.546649	-1.442164
C	-4.512848	0.492024	0.697995
C	-4.154204	1.311362	1.905408
C	-2.933676	1.522419	2.383664
H	1.815428	-0.269879	0.739979
H	2.674324	0.782867	-2.039378
H	0.387919	2.985869	0.010709
H	0.198222	1.476168	0.906940
H	1.244830	2.739375	1.527338
H	3.577623	3.114125	0.574061
H	3.993126	2.395563	-0.981795
H	2.725840	3.607400	-0.887101
H	4.679764	0.539417	-0.093216
H	-1.471040	-1.101734	-2.177595
H	6.043076	-2.537192	0.127649
H	6.421373	-0.841838	0.450205
H	6.080436	-1.956301	1.777710
H	2.370123	-2.247551	1.001952
H	3.649329	-3.379532	0.582336
H	3.597525	-2.689915	2.188611
H	-0.950521	-2.189644	0.510982
H	-1.898906	-2.934185	-0.766686
H	-3.329403	2.134351	-1.197108
H	-2.385003	1.450520	-2.527405
H	-1.571040	2.117528	-1.124235
H	-4.975278	1.150567	-0.043102
H	-5.295700	-0.218492	0.978211
H	-5.001042	1.768030	2.408214
H	-2.782670	2.136560	3.262088
H	-2.044106	1.098859	1.932012

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	1.432927
O1	C10	1.328846
O2	C10	1.212341
O3	C18	1.215791
C4	C5	1.495622
C4	C7	1.510127
C4	C6	1.520999
C4	C8	1.510073
C5	C6	1.522447
C5	H23	1.083703
C5	C9	1.477280
C6	C10	1.473467
C6	H24	1.084345
C7	H25	1.092024
C7	H27	1.091821
C7	H26	1.088280
C8	H30	1.091404
C8	H29	1.089141
C8	H28	1.091633
C9	C11	1.337670
C9	H31	1.085933
C11	C13	1.499265
C11	C14	1.498650
C12	C15	1.521333
C12	H32	1.091477
C12	C16	1.509462
C13	H35	1.093296
C13	H34	1.090035
C13	H33	1.093097
C14	H38	1.093362
C14	H36	1.088450
C14	H37	1.092947
C15	C18	1.508259
C15	H39	1.091956
C15	H40	1.090502
C16	C17	1.342314
C16	C19	1.481922
C17	C20	1.488554
C17	C18	1.465556
C19	H43	1.092755
C19	H42	1.091247
C19	H41	1.088235
C20	H44	1.093958
C20	C21	1.502593
C20	H45	1.093714
C21	C22	1.327766
C21	H46	1.085585
C22	H47	1.082405
C22	H48	1.083848

Solvation input


CPCM Dielectric	-0.03808524Eh
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	-965.41604881	Eh
Nuclear Repulsion	1848.46397460	Eh
Electronic Energy	-2813.88002342	Eh
One Electron Energy	-4982.61605756	Eh
Two Electron Energy	2168.73603415	Eh
Potential Energy	-1926.41159646	Eh
Kinetic Energy	960.99554764	Eh
Virial Ratio	2.00459992
Dispersion correction	-0.024937366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93176	-15.94393	0.98783
y	8.32533	-7.07493	1.25040
z	7.20996	-7.23970	-0.02974
μ [Debye]			4.05111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41604881	Eh
Final Single Point Energy	-965.44098618
CPCM Dielectric	-0.03808524	Eh
Nuclear Repulsion	1848.4639746	Eh
Dispersion correction	-0.024937366	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License