Allethrin_CONF195_gas

Title:	Allethrin_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453257
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_CONF195_gas
O	0.185295	-0.424575	0.122227
O	-0.852988	-0.024480	2.060253
O	3.656870	2.659910	0.335706
C	-3.158005	-1.666873	0.672548
C	-3.466929	-0.208863	0.627747
C	-2.117889	-0.692568	0.139817
C	-2.971329	-2.338002	2.011228
C	-3.775154	-2.572295	-0.367124
C	-4.456410	0.351245	-0.328884
C	-0.901354	-0.348513	0.902465
C	-4.300809	1.461330	-1.051526
C	1.440163	-0.115892	0.725006
C	-5.372203	1.942860	-1.982586
C	-3.071266	2.316339	-1.004558
C	1.683246	1.373876	0.943750
C	2.522529	-0.554942	-0.227189
C	3.411158	0.419813	-0.458019
C	3.020944	1.638476	0.277151
C	2.542676	-1.947285	-0.742796
C	4.673459	0.356235	-1.258577
C	5.807967	-0.171749	-0.431203
C	6.506182	-1.262602	-0.714870
H	-3.424745	0.285455	1.596027
H	-1.978479	-0.719384	-0.934922
H	-2.565441	-1.670554	2.767085
H	-3.934038	-2.703991	2.372825
H	-2.304926	-3.198682	1.927884
H	-3.162940	-3.464094	-0.510417
H	-4.767034	-2.901692	-0.050699
H	-3.882332	-2.082682	-1.334897
H	-5.394472	-0.190016	-0.417580
H	1.530305	-0.669595	1.665955
H	-4.991206	2.037563	-3.002538
H	-6.229718	1.271682	-2.005120
H	-5.728417	2.933968	-1.691445
H	-2.364258	2.007750	-0.238335
H	-2.553242	2.306471	-1.967215
H	-3.337543	3.357412	-0.808057
H	1.695112	1.662778	1.993780
H	0.916890	1.979209	0.453953
H	3.429760	-2.153273	-1.337060
H	1.660803	-2.148026	-1.353113
H	2.521616	-2.661122	0.083732
H	4.538023	-0.263030	-2.147604
H	4.916720	1.364377	-1.604630
H	6.046725	0.399880	0.460145
H	7.312381	-1.601275	-0.078781
H	6.302494	-1.858753	-1.596748

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	1.339911
O1	C12	1.425946
O2	C10	1.203250
O3	C18	1.204640
C4	C5	1.491051
C4	C7	1.509081
C4	C6	1.521484
C4	C8	1.510490
C5	C6	1.513920
C5	C9	1.485913
C5	H23	1.087978
C6	C10	1.476470
C6	H24	1.084075
C7	H25	1.086992
C7	H27	1.091700
C7	H26	1.091563
C8	H28	1.091166
C8	H30	1.089859
C8	H29	1.091995
C9	H31	1.086642
C9	C11	1.333684
C11	C14	1.498340
C11	C13	1.498876
C12	C15	1.525237
C12	H32	1.095490
C12	C16	1.506969
C13	H33	1.092900
C13	H35	1.092679
C13	H34	1.089183
C14	H38	1.092405
C14	H36	1.087283
C14	H37	1.093231
C15	H40	1.092534
C15	H39	1.089113
C15	C18	1.517828
C16	C19	1.484882
C16	C17	1.339064
C17	C18	1.475765
C17	C20	1.496108
C19	H41	1.087428
C19	H42	1.091093
C19	H43	1.092316
C20	C21	1.500141
C20	H45	1.093288
C20	H44	1.091880
C21	H46	1.085480
C21	C22	1.325870
C22	H47	1.081326
C22	H48	1.083787

Total SCF energy

	Value	Units
Total Energy	-965.40628790	Eh
Nuclear Repulsion	1791.22103608	Eh
Electronic Energy	-2756.62732397	Eh
One Electron Energy	-4868.43680277	Eh
Two Electron Energy	2111.80947880	Eh
Potential Energy	-1926.44876697	Eh
Kinetic Energy	961.04247907	Eh
Virial Ratio	2.00454070
Dispersion correction	-0.022749058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.38726	14.55897	-0.82828
y	-8.30161	6.98734	-1.31427
z	-7.66372	6.83512	-0.82860
μ [Debye]			4.47524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4062879	Eh
Final Single Point Energy	-965.42903696
Nuclear Repulsion	1791.22103608	Eh
Dispersion correction	-0.022749058	Eh

Report data

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