Bioallethrin_S_CONF229_water

Title:	Bioallethrin_S_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454267
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_CONF229_water
O	-0.505115	-0.079319	-0.325293
O	0.673005	-1.976497	-0.327689
O	-4.585562	-1.418685	1.299653
C	2.622554	-0.218185	1.420086
C	3.167621	-0.339458	0.029559
C	1.732670	0.101079	0.228297
C	2.414610	-1.478190	2.222489
C	3.022859	0.962536	2.270541
C	4.134824	0.629967	-0.528257
C	0.620505	-0.777892	-0.165354
C	5.353890	0.345874	-0.997234
C	-1.686522	-0.794680	-0.701259
C	6.233943	1.425913	-1.550608
C	5.956436	-1.025552	-1.021907
C	-2.321233	-1.574024	0.444113
C	-2.716015	0.227933	-1.099200
C	-3.871497	0.060118	-0.437350
C	-3.724005	-1.023466	0.537998
C	-2.400247	1.254273	-2.119783
C	-5.128938	0.844797	-0.581316
C	-5.159683	2.123394	0.204971
C	-4.168330	2.634387	0.924910
H	3.275885	-1.363776	-0.311961
H	1.536405	1.158065	0.084916
H	1.567999	-1.377090	2.904598
H	2.250303	-2.359430	1.606880
H	3.301729	-1.668788	2.829233
H	2.297740	1.118181	3.071254
H	3.994495	0.783995	2.735162
H	3.091050	1.889252	1.702505
H	3.811845	1.666888	-0.551398
H	-1.463178	-1.438257	-1.557092
H	5.750457	2.402357	-1.530846
H	7.167032	1.498589	-0.986160
H	6.515974	1.209765	-2.584348
H	6.918775	-1.026089	-0.504221
H	5.333338	-1.787417	-0.557550
H	6.161387	-1.339920	-2.048519
H	-1.802250	-1.408931	1.391164
H	-2.342912	-2.649895	0.269181
H	-3.293200	1.758157	-2.485279
H	-1.874579	0.813380	-2.968357
H	-1.739194	2.016313	-1.700784
H	-5.304936	1.085110	-1.634307
H	-5.983576	0.230900	-0.282584
H	-6.099388	2.663999	0.147639
H	-4.292811	3.573665	1.447980
H	-3.204965	2.148487	1.024319

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	1.334393
O1	C12	1.431368
O2	C10	1.210687
O3	C18	1.215976
C4	C6	1.521244
C4	C5	1.498456
C4	C7	1.508212
C4	C8	1.509179
C5	C6	1.514151
C5	H23	1.085166
C5	C9	1.478657
C6	H24	1.084572
C6	C10	1.471211
C7	H27	1.091534
C7	H25	1.091899
C7	H26	1.087454
C8	H30	1.089090
C8	H28	1.091405
C8	H29	1.091708
C9	H31	1.086304
C9	C11	1.336701
C11	C13	1.499066
C11	C14	1.498159
C12	H32	1.093857
C12	C16	1.504643
C12	C15	1.523848
C13	H34	1.092949
C13	H35	1.093106
C13	H33	1.089767
C14	H36	1.092747
C14	H38	1.093053
C14	H37	1.088263
C15	H40	1.090215
C15	H39	1.092476
C15	C18	1.509867
C16	C17	1.342142
C16	C19	1.481443
C17	C18	1.465337
C17	C20	1.489163
C19	H43	1.092363
C19	H42	1.091234
C19	H41	1.088509
C20	H45	1.093854
C20	C21	1.501334
C20	H44	1.094311
C21	H46	1.085627
C21	C22	1.327481
C22	H47	1.082285
C22	H48	1.083537

Solvation input


CPCM Dielectric	-0.03752015Eh
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	-965.41987420	Eh
Nuclear Repulsion	1782.98882142	Eh
Electronic Energy	-2748.40869562	Eh
One Electron Energy	-4852.23312028	Eh
Two Electron Energy	2103.82442466	Eh
Potential Energy	-1926.42163406	Eh
Kinetic Energy	961.00175986	Eh
Virial Ratio	2.00459741
Dispersion correction	-0.022369421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.59203	-22.04084	1.55119
y	9.38357	-7.62709	1.75648
z	-0.35280	-1.04289	-1.39568
μ [Debye]			6.93279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4198742	Eh
Final Single Point Energy	-965.44224362
CPCM Dielectric	-0.03752015	Eh
Nuclear Repulsion	1782.98882142	Eh
Dispersion correction	-0.022369421	Eh

Report data

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