Allethrin_CONF170_gas

Title:	Allethrin_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453253
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_CONF170_gas
O	0.170216	0.323566	-0.311943
O	-0.787617	-0.460659	1.558416
O	4.332404	2.151210	-0.980420
C	-2.801432	-1.702879	-0.510506
C	-3.398190	-0.503370	0.146866
C	-2.020369	-0.399956	-0.489152
C	-2.381467	-2.865596	0.356423
C	-3.297087	-2.139092	-1.869145
C	-4.536771	0.255601	-0.412792
C	-0.846598	-0.200522	0.383944
C	-5.121447	1.311583	0.157190
C	1.392355	0.620609	0.365203
C	-6.288170	1.992438	-0.492655
C	-4.684163	1.915484	1.456890
C	2.036356	1.860580	-0.241212
C	2.403235	-0.483297	0.161808
C	3.557709	-0.018004	-0.333397
C	3.453855	1.434298	-0.576671
C	2.077738	-1.881815	0.544081
C	4.838582	-0.748698	-0.578498
C	5.687411	-0.738415	0.660631
C	6.790989	-0.020275	0.808713
H	-3.354916	-0.539351	1.230502
H	-1.965501	0.115301	-1.441086
H	-3.218053	-3.557610	0.468220
H	-1.559522	-3.418242	-0.104079
H	-2.066525	-2.562480	1.351694
H	-4.208713	-2.732040	-1.773150
H	-3.512153	-1.303222	-2.533944
H	-2.549198	-2.760674	-2.363784
H	-4.932935	-0.083189	-1.364896
H	1.193694	0.746034	1.432880
H	-6.572191	1.515203	-1.429803
H	-7.162276	1.989071	0.163356
H	-6.062462	3.040732	-0.703985
H	-5.485976	1.865269	2.197899
H	-3.802750	1.441881	1.883395
H	-4.453102	2.975290	1.324565
H	2.038538	2.720123	0.429512
H	1.523175	2.164830	-1.155484
H	1.739478	-1.931462	1.580129
H	2.929667	-2.548644	0.426116
H	1.261816	-2.274043	-0.067174
H	4.637463	-1.777564	-0.887860
H	5.374531	-0.266626	-1.397795
H	5.327935	-1.345250	1.486597
H	7.353817	-0.031682	1.731923
H	7.164255	0.614610	0.015300

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	1.338969
O1	C12	1.428420
O2	C10	1.204381
O3	C18	1.203671
C4	C6	1.519251
C4	C8	1.510581
C4	C7	1.509916
C4	C5	1.492340
C5	H23	1.085096
C5	C6	1.521054
C5	C9	1.478385
C6	C10	1.476418
C6	H24	1.083826
C7	H26	1.092279
C7	H25	1.091448
C7	H27	1.087029
C8	H29	1.089445
C8	H28	1.091725
C8	H30	1.091041
C9	H31	1.085461
C9	C11	1.334850
C11	C14	1.498377
C11	C13	1.499035
C12	C15	1.523156
C12	H32	1.093221
C12	C16	1.510581
C13	H35	1.092943
C13	H33	1.089343
C13	H34	1.092897
C14	H38	1.092743
C14	H37	1.087702
C14	H36	1.092941
C15	H39	1.090270
C15	C18	1.517746
C15	H40	1.091703
C16	C19	1.485912
C16	C17	1.339603
C17	C18	1.476194
C17	C20	1.494866
C19	H42	1.088283
C19	H41	1.091000
C19	H43	1.092339
C20	H44	1.093032
C20	H45	1.091276
C20	C21	1.502018
C21	H46	1.086136
C21	C22	1.324967
C22	H47	1.081306
C22	H48	1.082548

Total SCF energy

	Value	Units
Total Energy	-965.40573245	Eh
Nuclear Repulsion	1778.99277657	Eh
Electronic Energy	-2744.39850902	Eh
One Electron Energy	-4844.02825750	Eh
Two Electron Energy	2099.62974848	Eh
Potential Energy	-1926.44792407	Eh
Kinetic Energy	961.04219162	Eh
Virial Ratio	2.00454043
Dispersion correction	-0.022342829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14730	17.97008	-1.17722
y	-7.13640	6.34996	-0.78644
z	0.53619	-0.60989	-0.07369
μ [Debye]			3.60341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40573245	Eh
Final Single Point Energy	-965.42807528
Nuclear Repulsion	1778.99277657	Eh
Dispersion correction	-0.022342829	Eh

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