Allethrin_RS_CONF59_water

Title:	Allethrin_RS_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453853
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF59_water
O	0.346830	1.195593	0.366001
O	0.968507	1.891583	2.397274
O	-3.757783	0.898569	-1.647153
C	3.233450	1.425376	-0.508101
C	3.052946	0.036206	0.000227
C	2.642917	1.229793	0.878299
C	2.423824	1.961392	-1.663580
C	4.643045	1.972463	-0.500212
C	2.068267	-0.917138	-0.561639
C	1.253374	1.477578	1.292481
C	1.797293	-2.121899	-0.050655
C	-1.049235	1.333937	0.643156
C	2.420844	-2.660742	1.199719
C	0.798637	-3.030997	-0.698089
C	-1.776062	1.827304	-0.599567
C	-1.653136	-0.017414	0.942537
C	-2.702248	-0.277098	0.144693
C	-2.874632	0.817858	-0.815243
C	-1.104246	-0.862300	2.028875
C	-3.591718	-1.478097	0.115514
C	-3.164045	-2.418284	-0.972300
C	-3.859078	-2.669796	-2.074184
H	3.959708	-0.427726	0.375680
H	3.327169	1.443116	1.690833
H	2.965690	1.778841	-2.593496
H	1.437632	1.521186	-1.774402
H	2.295930	3.041087	-1.569375
H	5.162475	1.699109	-1.420614
H	4.639318	3.061818	-0.431802
H	5.225428	1.586486	0.337082
H	1.550434	-0.624126	-1.469001
H	-1.199924	2.006471	1.489731
H	1.649188	-2.999486	1.893972
H	3.041417	-1.936922	1.723064
H	3.038024	-3.534807	0.979722
H	-0.035390	-3.230394	-0.018967
H	1.240934	-4.002132	-0.934640
H	0.392083	-2.610373	-1.617634
H	-1.119266	1.835673	-1.472625
H	-2.182929	2.832638	-0.488973
H	-0.075976	-1.158005	1.807097
H	-1.074948	-0.307923	2.969032
H	-1.686074	-1.768732	2.181014
H	-4.625356	-1.165104	-0.046511
H	-3.559068	-1.990028	1.079161
H	-2.200099	-2.897292	-0.828628
H	-3.492044	-3.356692	-2.825811
H	-4.823751	-2.212433	-2.260190

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	1.430018
O1	C10	1.326538
O2	C10	1.213720
O3	C18	1.215954
C4	C8	1.512060
C4	C7	1.509284
C4	C5	1.490226
C4	C6	1.519568
C5	H23	1.085548
C5	C9	1.481267
C5	C6	1.537460
C6	H24	1.083475
C6	C10	1.470977
C7	H25	1.091644
C7	H27	1.091317
C7	H26	1.085651
C8	H29	1.091507
C8	H30	1.090509
C8	H28	1.091636
C9	C11	1.336406
C9	H31	1.085040
C11	C14	1.497646
C11	C13	1.497532
C12	H32	1.091649
C12	C16	1.510124
C12	C15	1.521857
C13	H33	1.091873
C13	H34	1.087620
C13	H35	1.092382
C14	H37	1.093017
C14	H38	1.089850
C14	H36	1.093877
C15	H40	1.090169
C15	H39	1.092557
C15	C18	1.507433
C16	C19	1.481635
C16	C17	1.343364
C17	C18	1.466329
C17	C20	1.494793
C19	H42	1.091828
C19	H43	1.087791
C19	H41	1.092688
C20	H44	1.092073
C20	H45	1.091675
C20	C21	1.500065
C21	H46	1.085948
C21	C22	1.326830
C22	H48	1.083685
C22	H47	1.082351

Solvation input


CPCM Dielectric	-0.03850647Eh
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	-965.41277202	Eh
Nuclear Repulsion	1904.84163070	Eh
Electronic Energy	-2870.25440272	Eh
One Electron Energy	-5095.52396673	Eh
Two Electron Energy	2225.26956401	Eh
Potential Energy	-1926.42897365	Eh
Kinetic Energy	961.01620163	Eh
Virial Ratio	2.00457492
Dispersion correction	-0.027338576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.50282	-10.77010	1.73273
y	-12.34433	11.32447	-1.01986
z	-3.02767	3.54512	0.51745
μ [Debye]			5.27704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41277202	Eh
Final Single Point Energy	-965.4401106
CPCM Dielectric	-0.03850647	Eh
Nuclear Repulsion	1904.8416307	Eh
Dispersion correction	-0.027338576	Eh

Report data

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