Allethrin_RS_CONF170_gas

Title:	Allethrin_RS_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453635
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_CONF170_gas
O	-0.135827	0.783421	0.424637
O	1.199183	1.170936	-1.324319
O	-3.613737	-1.530332	-1.491778
C	3.539798	1.168830	0.715110
C	3.322790	-0.262996	0.367529
C	2.137729	0.603505	0.810037
C	3.911991	2.174778	-0.346439
C	4.193767	1.454769	2.048028
C	3.436311	-0.779774	-1.017967
C	1.067464	0.898417	-0.161512
C	2.841410	-1.884397	-1.468091
C	-1.276650	0.959635	-0.413442
C	1.931582	-2.729906	-0.630426
C	3.029882	-2.353142	-2.878117
C	-1.564404	-0.236671	-1.315259
C	-2.480554	1.069583	0.485947
C	-3.433800	0.185913	0.164780
C	-2.976146	-0.662160	-0.954170
C	-2.522279	2.091402	1.561974
C	-4.768004	0.000589	0.801134
C	-4.745985	-0.764902	2.093991
C	-3.675457	-1.230232	2.722095
H	3.620327	-0.971368	1.136407
H	1.775686	0.418207	1.814785
H	3.616870	3.178591	-0.036480
H	4.995715	2.179598	-0.479097
H	3.452285	1.981398	-1.310387
H	3.904582	2.437731	2.423775
H	3.922128	0.717372	2.804684
H	5.280813	1.441439	1.951309
H	4.064729	-0.219658	-1.702047
H	-1.156464	1.878463	-0.996999
H	1.752670	-2.315634	0.360003
H	2.338641	-3.736496	-0.504664
H	0.961767	-2.852408	-1.120098
H	2.076107	-2.370903	-3.411186
H	3.424752	-3.371637	-2.908527
H	3.710821	-1.710771	-3.434549
H	-0.876711	-1.063077	-1.122841
H	-1.485365	-0.001059	-2.376157
H	-1.744178	1.901604	2.303178
H	-2.333693	3.088232	1.156726
H	-3.478860	2.102693	2.079873
H	-5.423912	-0.522927	0.099531
H	-5.242944	0.971434	0.977722
H	-5.724567	-0.940885	2.529760
H	-3.770634	-1.776404	3.650324
H	-2.672191	-1.095400	2.338691

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	1.343393
O1	C12	1.426501
O2	C10	1.201556
O3	C18	1.203855
C4	C6	1.514728
C4	C7	1.509088
C4	C8	1.511988
C4	C5	1.489305
C5	C9	1.483087
C5	H23	1.086965
C5	C6	1.533299
C6	H24	1.083941
C6	C10	1.475245
C7	H25	1.091243
C7	H26	1.091824
C7	H27	1.085321
C8	H29	1.090903
C8	H30	1.091422
C8	H28	1.091342
C9	H31	1.084714
C9	C11	1.332933
C11	C14	1.497804
C11	C13	1.498117
C12	C16	1.506776
C12	H32	1.095093
C12	C15	1.525524
C13	H34	1.093040
C13	H33	1.088384
C13	H35	1.093310
C14	H38	1.089006
C14	H37	1.092785
C14	H36	1.092778
C15	H40	1.089617
C15	C18	1.518039
C15	H39	1.092197
C16	C19	1.484483
C16	C17	1.338917
C17	C20	1.489762
C17	C18	1.476727
C19	H42	1.092456
C19	H41	1.091260
C19	H43	1.087839
C20	H45	1.095122
C20	H44	1.093861
C20	C21	1.502645
C21	H46	1.085582
C21	C22	1.325548
C22	H47	1.081190
C22	H48	1.082461

Total SCF energy

	Value	Units
Total Energy	-965.40257328	Eh
Nuclear Repulsion	1846.84526460	Eh
Electronic Energy	-2812.24783789	Eh
One Electron Energy	-4979.97851857	Eh
Two Electron Energy	2167.73068068	Eh
Potential Energy	-1926.45071517	Eh
Kinetic Energy	961.04814188	Eh
Virial Ratio	2.00453092
Dispersion correction	-0.024266996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.18888	-13.61801	0.57087
y	-0.81236	1.62357	0.81121
z	5.87927	-4.70999	1.16928
μ [Debye]			3.89747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40257328	Eh
Final Single Point Energy	-965.42684028
Nuclear Repulsion	1846.8452646	Eh
Dispersion correction	-0.024266996	Eh

Report data

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