Allethrin_RS_CONF106_gas

Title:	Allethrin_RS_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453615
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_CONF106_gas
O	0.210918	0.986251	0.490786
O	0.966591	2.206833	2.209352
O	-3.904994	1.504332	-1.441297
C	3.007449	1.323412	-0.696105
C	2.969183	-0.005152	-0.012562
C	2.543507	1.253753	0.745012
C	2.059219	1.653657	-1.823719
C	4.369440	1.950352	-0.892500
C	2.058971	-1.101259	-0.409162
C	1.177491	1.540509	1.231649
C	2.050536	-2.323588	0.129046
C	-1.153888	1.224192	0.834001
C	2.895168	-2.732974	1.298408
C	1.171156	-3.406377	-0.420533
C	-1.871003	2.050378	-0.228953
C	-1.872799	-0.099576	0.852345
C	-2.939285	-0.106220	0.042229
C	-3.042972	1.185973	-0.664079
C	-1.376050	-1.200673	1.714528
C	-3.906822	-1.213447	-0.196900
C	-3.417606	-2.278577	-1.136570
C	-2.218454	-2.347161	-1.696774
H	3.940941	-0.354270	0.322571
H	3.269167	1.612048	1.465806
H	1.091708	1.167318	-1.750170
H	1.884458	2.730183	-1.869106
H	2.506294	1.355564	-2.773683
H	4.294632	3.037162	-0.958095
H	5.049757	1.715172	-0.073175
H	4.827482	1.590130	-1.815475
H	1.391608	-0.914664	-1.242901
H	-1.201789	1.696677	1.818026
H	3.628917	-3.487952	1.005937
H	2.276635	-3.189786	2.074073
H	3.429071	-1.904328	1.757723
H	1.762443	-4.277556	-0.714239
H	0.608615	-3.076331	-1.292178
H	0.452982	-3.755271	0.326125
H	-1.225063	2.252026	-1.085531
H	-2.221959	3.014645	0.140088
H	-0.392974	-1.532013	1.371975
H	-1.252594	-0.861417	2.745377
H	-2.042395	-2.060756	1.707094
H	-4.832252	-0.792637	-0.600707
H	-4.187268	-1.684223	0.751319
H	-4.143902	-3.053683	-1.360422
H	-1.962837	-3.156606	-2.366654
H	-1.452888	-1.602729	-1.517032

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	1.427273
O1	C10	1.338037
O2	C10	1.201819
O3	C18	1.203537
C4	C8	1.512165
C4	C6	1.515557
C4	C7	1.509873
C4	C5	1.494583
C5	C9	1.478928
C5	H23	1.085593
C5	C6	1.529693
C6	C10	1.478190
C6	H24	1.083744
C7	H25	1.085363
C7	H27	1.091406
C7	H26	1.091563
C8	H29	1.090612
C8	H28	1.091355
C8	H30	1.091533
C9	C11	1.335600
C9	H31	1.084118
C11	C13	1.499469
C11	C14	1.499259
C12	H32	1.092631
C12	C16	1.506496
C12	C15	1.525355
C13	H35	1.087509
C13	H34	1.092207
C13	H33	1.092666
C14	H36	1.093086
C14	H37	1.088645
C14	H38	1.093160
C15	C18	1.519882
C15	H39	1.091616
C15	H40	1.090492
C16	C17	1.339300
C16	C19	1.484094
C17	C18	1.476274
C17	C20	1.489719
C19	H42	1.092239
C19	H41	1.092505
C19	H43	1.088032
C20	H45	1.095171
C20	C21	1.502270
C20	H44	1.093875
C21	C22	1.325329
C21	H46	1.085544
C22	H47	1.081333
C22	H48	1.082856

Total SCF energy

	Value	Units
Total Energy	-965.39935888	Eh
Nuclear Repulsion	1901.84950230	Eh
Electronic Energy	-2867.24886118	Eh
One Electron Energy	-5089.48911783	Eh
Two Electron Energy	2222.24025664	Eh
Potential Energy	-1926.45177959	Eh
Kinetic Energy	961.05242071	Eh
Virial Ratio	2.00452310
Dispersion correction	-0.027248130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.33443	-13.28877	1.04566
y	-14.81478	13.66881	-1.14596
z	-3.68708	3.91796	0.23089
μ [Debye]			3.98661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39935888	Eh
Final Single Point Energy	-965.42660701
Nuclear Repulsion	1901.8495023	Eh
Dispersion correction	-0.027248130	Eh

Report data

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