Allethrin_CONF169_gas

Title:	Allethrin_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453252
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_CONF169_gas
O	0.085905	0.306536	-0.222466
O	-0.825308	-0.575425	1.627275
O	4.215247	2.208076	-0.888780
C	-2.822124	-1.757913	-0.514851
C	-3.454298	-0.657600	0.265142
C	-2.105785	-0.421279	-0.385261
C	-2.313125	-2.974497	0.219521
C	-3.346403	-2.073656	-1.895496
C	-4.656892	0.071972	-0.211439
C	-0.912454	-0.258154	0.468755
C	-4.959218	1.331353	0.106307
C	1.314419	0.595249	0.446628
C	-6.212597	1.984653	-0.389785
C	-4.091425	2.188962	0.974611
C	1.934029	1.861611	-0.129782
C	2.338373	-0.487500	0.198299
C	3.481391	0.009909	-0.292719
C	3.353502	1.466625	-0.493552
C	2.038224	-1.901685	0.541115
C	4.770373	-0.694761	-0.569422
C	5.640765	-0.686226	0.654631
C	6.740807	0.039583	0.791226
H	-3.387990	-0.783353	1.343024
H	-2.100703	0.181707	-1.286088
H	-3.110968	-3.714839	0.298970
H	-1.487740	-3.441962	-0.321811
H	-1.971114	-2.749462	1.226567
H	-2.573711	-2.554439	-2.497456
H	-4.193761	-2.759997	-1.837516
H	-3.675846	-1.184229	-2.432095
H	-5.349973	-0.480819	-0.838790
H	1.128908	0.685376	1.520303
H	-6.847854	2.298189	0.442048
H	-5.984605	2.886460	-0.963232
H	-6.797121	1.321397	-1.025820
H	-4.644809	2.532903	1.851845
H	-3.198235	1.676804	1.325905
H	-3.774967	3.086949	0.437926
H	1.932274	2.700772	0.566202
H	1.406089	2.185349	-1.028817
H	1.216655	-2.285589	-0.067701
H	1.719735	-1.989346	1.580866
H	2.896807	-2.552387	0.386932
H	4.580988	-1.723405	-0.886698
H	5.283735	-0.195135	-1.392702
H	5.301261	-1.304058	1.480866
H	7.320062	0.020647	1.704143
H	7.097546	0.684395	-0.001714

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	1.339172
O1	C12	1.428387
O2	C10	1.204335
O3	C18	1.203561
C4	C6	1.522014
C4	C8	1.510213
C4	C7	1.509456
C4	C5	1.489537
C5	C6	1.515704
C5	H23	1.087217
C5	C9	1.485139
C6	C10	1.476480
C6	H24	1.084024
C7	H26	1.092165
C7	H25	1.091317
C7	H27	1.087085
C8	H28	1.091128
C8	H30	1.089748
C8	H29	1.091990
C9	C11	1.333568
C9	H31	1.086052
C11	C14	1.497501
C11	C13	1.497954
C12	H32	1.093305
C12	C15	1.523101
C12	C16	1.510793
C13	H34	1.092739
C13	H35	1.089090
C13	H33	1.092613
C14	H38	1.092958
C14	H37	1.087889
C14	H36	1.092735
C15	C18	1.517645
C15	H40	1.091692
C15	H39	1.090224
C16	C17	1.339778
C16	C19	1.485776
C17	C18	1.476046
C17	C20	1.494858
C19	H43	1.088279
C19	H42	1.090964
C19	H41	1.092252
C20	H44	1.092996
C20	H45	1.091310
C20	C21	1.501986
C21	H46	1.086114
C21	C22	1.324971
C22	H48	1.082497
C22	H47	1.081347

Total SCF energy

	Value	Units
Total Energy	-965.40532217	Eh
Nuclear Repulsion	1789.92003151	Eh
Electronic Energy	-2755.32535368	Eh
One Electron Energy	-4865.88786598	Eh
Two Electron Energy	2110.56251230	Eh
Potential Energy	-1926.45189401	Eh
Kinetic Energy	961.04657185	Eh
Virial Ratio	2.00453542
Dispersion correction	-0.022976767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.73806	16.58648	-1.15158
y	-6.57406	5.83202	-0.74204
z	-0.80520	0.68155	-0.12365
μ [Debye]			3.49629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40532217	Eh
Final Single Point Energy	-965.42829894
Nuclear Repulsion	1789.92003151	Eh
Dispersion correction	-0.022976767	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License