Allethrin_RR_CONF91_gas

Title:	Allethrin_RR_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453496
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_CONF91_gas
O	0.038609	0.617430	-0.809339
O	0.482897	2.811246	-0.928509
O	-3.969838	-1.553018	-1.543156
C	3.052206	0.327438	-1.476336
C	2.740104	-0.013696	-0.048339
C	2.281876	1.312425	-0.617397
C	4.457080	0.737186	-1.850820
C	2.366031	-0.452483	-2.572058
C	3.763750	-0.024868	1.014712
C	0.859427	1.675987	-0.808170
C	4.003766	-1.010143	1.882848
C	-1.360903	0.819573	-1.010845
C	5.068889	-0.866538	2.928590
C	3.272666	-2.318138	1.915276
C	-1.938019	-0.289703	-1.873109
C	-2.106874	0.719963	0.294458
C	-3.136549	-0.149971	0.232917
C	-3.154677	-0.780400	-1.109200
C	-1.683205	1.565962	1.439677
C	-4.086814	-0.427543	1.296604
C	-5.104814	-1.291126	1.254282
C	-6.040453	-1.515235	2.392335
H	1.949493	-0.746482	0.062121
H	2.858117	2.181244	-0.317871
H	4.934297	1.361764	-1.097182
H	5.085477	-0.143916	-1.991324
H	4.454342	1.298515	-2.786600
H	1.399766	-0.850785	-2.273409
H	2.216370	0.166849	-3.458667
H	2.991296	-1.297728	-2.865418
H	4.373276	0.870399	1.097268
H	-1.522145	1.806054	-1.454160
H	5.808160	-1.667543	2.850005
H	5.595650	0.083734	2.851738
H	4.643893	-0.933394	3.933421
H	3.970303	-3.147320	1.774065
H	2.799489	-2.474551	2.887719
H	2.502002	-2.409283	1.152927
H	-1.231072	-1.115991	-1.975693
H	-2.210722	0.029816	-2.878893
H	-0.710698	1.240578	1.816632
H	-2.383931	1.532438	2.270286
H	-1.565982	2.605725	1.130468
H	-3.941520	0.134226	2.214739
H	-5.284824	-1.868854	0.357370
H	-6.031586	-2.561441	2.705603
H	-5.792463	-0.901201	3.257991
H	-7.068721	-1.289418	2.101351

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	1.339510
O1	C12	1.428321
O2	C10	1.202110
O3	C18	1.204053
C4	C6	1.517031
C4	C7	1.510564
C4	C5	1.500985
C4	C8	1.509874
C5	C6	1.514066
C5	C9	1.475823
C5	H23	1.083625
C6	H24	1.084719
C6	C10	1.480518
C7	H26	1.091313
C7	H27	1.091230
C7	H25	1.088946
C8	H28	1.086970
C8	H30	1.091538
C8	H29	1.091809
C9	H31	1.086205
C9	C11	1.334929
C11	C14	1.498803
C11	C13	1.499562
C12	C16	1.506722
C12	H32	1.093468
C12	C15	1.518899
C13	H35	1.093058
C13	H33	1.092843
C13	H34	1.089220
C14	H37	1.092706
C14	H38	1.087845
C14	H36	1.092786
C15	H40	1.089982
C15	H39	1.092268
C15	C18	1.518090
C16	C19	1.485509
C16	C17	1.349371
C17	C18	1.482919
C17	C20	1.453093
C19	H43	1.091081
C19	H41	1.092584
C19	H42	1.087222
C20	C21	1.335624
C20	H44	1.086125
C21	C22	1.490238
C21	H45	1.081954
C22	H46	1.092137
C22	H48	1.092245
C22	H47	1.089907

Total SCF energy

	Value	Units
Total Energy	-965.41200393	Eh
Nuclear Repulsion	1792.54654392	Eh
Electronic Energy	-2757.95854784	Eh
One Electron Energy	-4871.03667675	Eh
Two Electron Energy	2113.07812891	Eh
Potential Energy	-1926.45519801	Eh
Kinetic Energy	961.04319409	Eh
Virial Ratio	2.00454590
Dispersion correction	-0.021798691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.53182	-15.52709	1.00472
y	-7.41068	7.17662	-0.23406
z	10.74073	-9.98543	0.75531
μ [Debye]			3.24987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41200393	Eh
Final Single Point Energy	-965.43380262
Nuclear Repulsion	1792.54654392	Eh
Dispersion correction	-0.021798691	Eh

Report data

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