Bioallethrin_CONF165_gas

Title:	Bioallethrin_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453873
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_CONF165_gas
O	-0.275668	-0.011499	0.861533
O	0.529847	-2.011816	0.241028
O	-4.598604	1.497677	1.214704
C	3.037597	-1.010596	1.858242
C	3.281714	-0.872878	0.394509
C	2.015609	-0.292906	0.989620
C	3.802614	-0.122565	2.810770
C	2.739008	-2.375474	2.429140
C	4.334291	0.026808	-0.145147
C	0.709839	-0.895137	0.653668
C	4.217679	0.790591	-1.232364
C	-1.626342	-0.403668	0.613996
C	2.974937	0.853234	-2.067408
C	5.346311	1.656892	-1.703820
C	-2.555466	0.249657	1.629201
C	-2.095971	0.106614	-0.727006
C	-3.220519	0.827832	-0.623698
C	-3.616851	0.943074	0.793164
C	-1.356181	-0.236936	-1.968385
C	-4.026910	1.439704	-1.717785
C	-4.923896	0.483612	-2.451945
C	-5.013663	-0.825216	-2.262975
H	3.113311	-1.785289	-0.173488
H	1.993245	0.784047	1.110152
H	4.772462	-0.562753	3.052618
H	3.982895	0.871642	2.401998
H	3.253659	-0.002286	3.746117
H	3.671917	-2.857395	2.728072
H	2.110924	-2.297776	3.318785
H	2.238958	-3.031327	1.720857
H	5.281369	0.033788	0.387274
H	-1.696614	-1.494289	0.638567
H	2.217076	0.137720	-1.755694
H	3.207462	0.653720	-3.116058
H	2.533142	1.852624	-2.032930
H	6.210450	1.601023	-1.043083
H	5.037843	2.703482	-1.766663
H	5.671100	1.368523	-2.706582
H	-2.025226	0.991940	2.229186
H	-3.010122	-0.459529	2.321409
H	-1.895113	0.070228	-2.862244
H	-0.375560	0.244789	-1.980004
H	-1.176217	-1.311300	-2.027891
H	-3.370063	1.931237	-2.443142
H	-4.645166	2.237285	-1.296049
H	-5.552601	0.945638	-3.206584
H	-5.697955	-1.425515	-2.846495
H	-4.420938	-1.347893	-1.523841

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	1.428073
O1	C10	1.339869
O2	C10	1.204010
O3	C18	1.203794
C4	C8	1.509295
C4	C5	1.490327
C4	C6	1.521198
C4	C7	1.510351
C5	C9	1.486130
C5	H23	1.087876
C5	C6	1.514446
C6	H24	1.083908
C6	C10	1.476679
C7	H25	1.092182
C7	H27	1.091189
C7	H26	1.089974
C8	H28	1.091754
C8	H29	1.091785
C8	H30	1.087133
C9	H31	1.086498
C9	C11	1.333793
C11	C14	1.498852
C11	C13	1.498543
C12	C16	1.509710
C12	H32	1.093159
C12	C15	1.523400
C13	H33	1.087878
C13	H34	1.092493
C13	H35	1.093230
C14	H36	1.089234
C14	H37	1.092910
C14	H38	1.092784
C15	H39	1.091843
C15	C18	1.518658
C15	H40	1.090325
C16	C17	1.339939
C16	C19	1.485375
C17	C18	1.475757
C17	C20	1.490530
C19	H41	1.088017
C19	H43	1.090956
C19	H42	1.092617
C20	H45	1.093726
C20	H44	1.095078
C20	C21	1.502560
C21	H46	1.085458
C21	C22	1.325443
C22	H48	1.082050
C22	H47	1.081254

Total SCF energy

	Value	Units
Total Energy	-965.40507703	Eh
Nuclear Repulsion	1811.59979271	Eh
Electronic Energy	-2777.00486974	Eh
One Electron Energy	-4909.16895744	Eh
Two Electron Energy	2132.16408770	Eh
Potential Energy	-1926.43972605	Eh
Kinetic Energy	961.03464901	Eh
Virial Ratio	2.00454763
Dispersion correction	-0.023761637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.00674	-18.64533	1.36141
y	0.21272	-0.07540	0.13732
z	-6.41839	5.86697	-0.55142
μ [Debye]			3.74979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40507703	Eh
Final Single Point Energy	-965.42883867
Nuclear Repulsion	1811.59979271	Eh
Dispersion correction	-0.023761637	Eh

Report data

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