Allethrin_RR_CONF20_gas

Title:	Allethrin_RR_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453480
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_CONF20_gas
O	-0.105331	-0.376359	0.114240
O	0.954435	0.422419	-1.695357
O	-4.236405	-2.431642	0.349014
C	2.753562	1.756623	0.518102
C	3.453778	0.599718	-0.110197
C	2.046234	0.413812	0.431014
C	3.138325	2.193627	1.911553
C	2.325799	2.907915	-0.359951
C	4.597001	-0.097802	0.521709
C	0.940776	0.172204	-0.517376
C	5.150963	-1.226006	0.073648
C	-1.274261	-0.709293	-0.637892
C	6.329552	-1.840225	0.766094
C	4.661974	-1.973082	-1.130006
C	-1.905733	-1.978178	-0.092221
C	-2.337925	0.347180	-0.480069
C	-3.525207	-0.170676	-0.101582
C	-3.372188	-1.633614	0.091314
C	-2.008557	1.764105	-0.781805
C	-4.761365	0.569913	0.083593
C	-5.940198	0.074861	0.469942
C	-7.165042	0.906163	0.640008
H	3.482873	0.644115	-1.194759
H	1.955867	-0.116700	1.371832
H	2.322722	2.752467	2.373050
H	3.371154	1.357364	2.570097
H	4.011571	2.848260	1.881963
H	2.092294	2.603017	-1.376834
H	1.446857	3.407673	0.053078
H	3.127544	3.646618	-0.410666
H	5.024846	0.358653	1.408888
H	-1.007992	-0.809342	-1.693886
H	6.641159	-1.263758	1.636232
H	6.103711	-2.856272	1.098768
H	7.185818	-1.917453	0.091576
H	3.786086	-1.523258	-1.592900
H	5.445423	-2.042123	-1.888900
H	4.401235	-2.999948	-0.862457
H	-1.479980	-2.238935	0.879120
H	-1.787241	-2.845085	-0.742196
H	-2.881292	2.412236	-0.765060
H	-1.534737	1.849087	-1.760847
H	-1.293680	2.156831	-0.054708
H	-4.705232	1.636524	-0.113669
H	-6.039697	-0.982817	0.675167
H	-7.968757	0.554596	-0.010587
H	-7.543997	0.838692	1.662115
H	-6.984841	1.957390	0.415930

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	1.429316
O1	C10	1.339478
O2	C10	1.204339
O3	C18	1.204213
C4	C6	1.520210
C4	C7	1.510206
C4	C8	1.509779
C4	C5	1.491138
C5	C6	1.519424
C5	H23	1.085860
C5	C9	1.480810
C6	H24	1.083858
C6	C10	1.476433
C7	H27	1.091778
C7	H26	1.089599
C7	H25	1.091096
C8	H29	1.092195
C8	H30	1.091352
C8	H28	1.086986
C9	H31	1.085582
C9	C11	1.334345
C11	C14	1.498671
C11	C13	1.498606
C12	C16	1.507456
C12	H32	1.093633
C12	C15	1.518744
C13	H35	1.092763
C13	H34	1.092716
C13	H33	1.089290
C14	H37	1.092922
C14	H36	1.088022
C14	H38	1.092713
C15	C18	1.517531
C15	H40	1.089970
C15	H39	1.092137
C16	C19	1.485666
C16	C17	1.349469
C17	C18	1.483513
C17	C20	1.452876
C19	H43	1.092682
C19	H42	1.090986
C19	H41	1.087208
C20	H44	1.086150
C20	C21	1.335661
C21	H45	1.081989
C21	C22	1.490043
C22	H48	1.089845
C22	H47	1.092182
C22	H46	1.092168

Total SCF energy

	Value	Units
Total Energy	-965.41452341	Eh
Nuclear Repulsion	1770.12709607	Eh
Electronic Energy	-2735.54161948	Eh
One Electron Energy	-4826.41377915	Eh
Two Electron Energy	2090.87215967	Eh
Potential Energy	-1926.45316917	Eh
Kinetic Energy	961.03864576	Eh
Virial Ratio	2.00455328
Dispersion correction	-0.021548425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.02447	-15.15298	0.87149
y	9.10979	-8.28740	0.82239
z	3.44427	-3.13719	0.30708
μ [Debye]			3.14415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41452341	Eh
Final Single Point Energy	-965.43607184
Nuclear Repulsion	1770.12709607	Eh
Dispersion correction	-0.021548425	Eh

Report data

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