Allethrin_RR_CONF38_water

Title:	Allethrin_RR_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453593
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_RR_CONF38_water
O	-0.167227	-1.213560	1.216409
O	-0.053739	0.727402	0.111445
O	-4.438520	0.851430	1.421949
C	2.808948	0.798948	1.443457
C	2.926024	0.399268	0.004246
C	1.946721	-0.330516	0.903066
C	3.891532	0.389716	2.412232
C	2.198620	2.138394	1.772887
C	4.086292	-0.350686	-0.523278
C	0.497858	-0.181040	0.689093
C	4.885347	0.025533	-1.526616
C	-1.591263	-1.262745	1.122092
C	6.012598	-0.852781	-1.979618
C	4.758185	1.314073	-2.278963
C	-2.349640	-0.237056	1.951445
C	-2.142228	-1.121326	-0.269296
C	-3.256720	-0.355569	-0.292897
C	-3.491884	0.181016	1.055866
C	-1.521204	-1.834344	-1.413693
C	-4.085031	-0.131436	-1.467133
C	-5.144120	0.678315	-1.572247
C	-5.942868	0.829953	-2.819950
H	2.461639	1.096912	-0.685284
H	2.248121	-1.320467	1.227293
H	4.278519	-0.609450	2.217401
H	4.729214	1.087840	2.358978
H	3.514274	0.404128	3.436205
H	1.667027	2.103427	2.725865
H	2.989851	2.884491	1.865942
H	1.507131	2.494969	1.013036
H	4.294974	-1.302814	-0.043474
H	-1.820282	-2.272376	1.472306
H	6.974213	-0.343987	-1.875159
H	6.060825	-1.784597	-1.416980
H	5.910654	-1.102628	-3.038765
H	3.943722	1.946745	-1.933357
H	5.681489	1.892138	-2.195480
H	4.609964	1.127869	-3.344973
H	-1.744381	0.639767	2.190836
H	-2.721343	-0.638808	2.893920
H	-0.962111	-1.134636	-2.039091
H	-2.269925	-2.302534	-2.052651
H	-0.827726	-2.605660	-1.083210
H	-3.796611	-0.696403	-2.349567
H	-5.469185	1.270888	-0.726550
H	-5.943767	1.867820	-3.160680
H	-5.564181	0.205694	-3.629079
H	-6.988681	0.565914	-2.646666

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	1.336599
O1	C12	1.428003
O2	C10	1.209629
O3	C18	1.216385
C4	C5	1.498259
C4	C8	1.508357
C4	C7	1.509299
C4	C6	1.520246
C5	H23	1.085271
C5	C9	1.478829
C5	C6	1.516409
C6	H24	1.084421
C6	C10	1.472186
C7	H25	1.089060
C7	H26	1.091753
C7	H27	1.091353
C8	H30	1.087509
C8	H29	1.091497
C8	H28	1.091779
C9	H31	1.086420
C9	C11	1.336681
C11	C13	1.499113
C11	C14	1.497508
C12	C16	1.503171
C12	H32	1.092911
C12	C15	1.521512
C13	H33	1.092926
C13	H34	1.089573
C13	H35	1.092981
C14	H38	1.092254
C14	H37	1.092529
C14	H36	1.087689
C15	H40	1.089875
C15	C18	1.510486
C15	H39	1.092000
C16	C19	1.484490
C16	C17	1.352418
C17	C20	1.454361
C17	C18	1.470506
C19	H41	1.092382
C19	H43	1.088604
C19	H42	1.089978
C20	C21	1.337316
C20	H44	1.086767
C21	C22	1.489213
C21	H45	1.082596
C22	H47	1.089859
C22	H46	1.092367
C22	H48	1.092460

Solvation input


CPCM Dielectric	-0.03617159Eh
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	-965.42256580	Eh
Nuclear Repulsion	1790.53531078	Eh
Electronic Energy	-2755.95787658	Eh
One Electron Energy	-4868.06791522	Eh
Two Electron Energy	2112.11003865	Eh
Potential Energy	-1926.42543979	Eh
Kinetic Energy	961.00287400	Eh
Virial Ratio	2.00459904
Dispersion correction	-0.021751223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.10184	-18.87597	2.22588
y	2.41480	-4.16878	-1.75398
z	-10.07618	9.55171	-0.52447
μ [Debye]			7.32551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4225658	Eh
Final Single Point Energy	-965.44431702
CPCM Dielectric	-0.03617159	Eh
Nuclear Repulsion	1790.53531078	Eh
Dispersion correction	-0.021751223	Eh

Report data

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