Bioallethrin_S_CONF178_gas

Title:	Bioallethrin_S_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454111
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF178_gas
O	-0.521519	0.201438	-0.273200
O	0.606280	-0.446449	-2.090570
O	-4.602845	-1.876767	-0.692401
C	2.790135	-1.254771	0.003276
C	3.139167	0.077682	-0.580632
C	1.757639	-0.137754	-0.013024
C	2.657951	-2.445206	-0.914094
C	3.334245	-1.613008	1.365034
C	4.060305	1.033048	0.087859
C	0.593859	-0.157241	-0.922838
C	5.389779	0.934457	0.084636
C	-1.731267	0.233835	-1.029458
C	6.252069	1.956188	0.760450
C	6.126163	-0.180618	-0.591482
C	-2.354179	-1.140462	-1.251537
C	-2.745434	0.999544	-0.220237
C	-3.878987	0.307821	-0.049221
C	-3.749123	-1.027917	-0.663471
C	-2.435839	2.369009	0.261581
C	-5.119725	0.727849	0.674714
C	-4.956843	0.602743	2.160558
C	-5.086193	1.601730	3.022497
H	3.160652	0.095069	-1.667835
H	1.559016	0.309100	0.955311
H	3.625120	-2.945106	-1.002580
H	1.951662	-3.174171	-0.511655
H	2.329065	-2.177357	-1.914921
H	2.702158	-2.362490	1.844545
H	4.338328	-2.032485	1.276284
H	3.401272	-0.752187	2.028657
H	3.605836	1.879849	0.593976
H	-1.545554	0.745183	-1.979804
H	5.663328	2.739736	1.235605
H	6.879091	1.494077	1.526836
H	6.931019	2.431583	0.048443
H	5.462047	-0.913840	-1.045105
H	6.779998	0.208152	-1.376068
H	6.772480	-0.704019	0.117081
H	-1.802317	-1.924094	-0.728766
H	-2.394851	-1.428718	-2.301592
H	-2.061227	2.992963	-0.552433
H	-1.653195	2.337607	1.021338
H	-3.304000	2.855746	0.699871
H	-5.389170	1.754453	0.415657
H	-5.943622	0.089271	0.344466
H	-4.712141	-0.389637	2.526447
H	-4.959069	1.452895	4.085753
H	-5.332555	2.606544	2.700072

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	1.427048
O1	C10	1.339682
O2	C10	1.203077
O3	C18	1.204253
C4	C8	1.509561
C4	C7	1.508700
C4	C5	1.496062
C4	C6	1.521197
C5	H23	1.087554
C5	C6	1.509043
C5	C9	1.485968
C6	H24	1.084805
C6	C10	1.477337
C7	H25	1.092312
C7	H27	1.086998
C7	H26	1.091875
C8	H30	1.088991
C8	H28	1.091416
C8	H29	1.091797
C9	C11	1.333129
C9	H31	1.086171
C11	C14	1.497594
C11	C13	1.498066
C12	C15	1.525133
C12	H32	1.095045
C12	C16	1.506547
C13	H33	1.089190
C13	H34	1.092726
C13	H35	1.092670
C14	H37	1.092803
C14	H36	1.088319
C14	H38	1.092582
C15	H40	1.089661
C15	H39	1.091751
C15	C18	1.518011
C16	C19	1.484396
C16	C17	1.338906
C17	C18	1.475928
C17	C20	1.496642
C19	H41	1.091912
C19	H43	1.087527
C19	H42	1.091214
C20	C21	1.499971
C20	H44	1.092532
C20	H45	1.093459
C21	C22	1.325762
C21	H46	1.085621
C22	H47	1.081122
C22	H48	1.083653

Total SCF energy

	Value	Units
Total Energy	-965.40634088	Eh
Nuclear Repulsion	1773.12382926	Eh
Electronic Energy	-2738.53017014	Eh
One Electron Energy	-4832.28402112	Eh
Two Electron Energy	2093.75385098	Eh
Potential Energy	-1926.45877841	Eh
Kinetic Energy	961.05243754	Eh
Virial Ratio	2.00453035
Dispersion correction	-0.022718262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.17867	-22.89921	1.27946
y	4.35454	-3.24024	1.11430
z	8.93029	-8.24838	0.68191
μ [Debye]			4.64786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40634088	Eh
Final Single Point Energy	-965.42905914
Nuclear Repulsion	1773.12382926	Eh
Dispersion correction	-0.022718262	Eh

Report data

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