Bioallethrin_S_CONF265_gas

Title:	Bioallethrin_S_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454129
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_CONF265_gas
O	-0.037723	-0.421115	-0.493853
O	0.446820	0.137189	-2.609096
O	-3.750692	-2.355575	1.353194
C	2.193650	1.641348	0.151789
C	2.607712	0.235887	0.434403
C	2.047312	0.583142	-0.929923
C	0.983957	2.201791	0.860649
C	3.254634	2.683432	-0.113225
C	4.032616	-0.162450	0.572841
C	0.751855	0.093064	-1.446907
C	4.521176	-1.363503	0.260546
C	-1.323227	-0.928897	-0.857273
C	5.969705	-1.693652	0.455185
C	3.680586	-2.470793	-0.297805
C	-1.702255	-2.070600	0.076926
C	-2.395991	0.115480	-0.653170
C	-3.371109	-0.322314	0.155093
C	-3.056329	-1.678387	0.639409
C	-2.317312	1.436177	-1.327904
C	-4.603037	0.405172	0.592242
C	-4.309706	1.308080	1.753720
C	-4.458217	2.625526	1.743051
H	1.918869	-0.310023	1.073116
H	2.774192	0.666310	-1.729678
H	1.295355	2.688363	1.786704
H	0.485989	2.957832	0.249755
H	0.251549	1.442435	1.124209
H	3.620879	3.109613	0.823155
H	4.111386	2.279485	-0.652070
H	2.846404	3.500454	-0.710092
H	4.711125	0.578400	0.985741
H	-1.303195	-1.244003	-1.903771
H	6.433420	-1.994151	-0.487583
H	6.533000	-0.850203	0.852459
H	6.092495	-2.533721	1.143224
H	3.710711	-3.344962	0.357745
H	2.637765	-2.190321	-0.429744
H	4.064716	-2.798696	-1.267045
H	-0.984232	-2.170997	0.893112
H	-1.757564	-3.038154	-0.422770
H	-3.241901	1.999721	-1.222856
H	-2.087900	1.323564	-2.387633
H	-1.518482	2.042438	-0.895066
H	-5.023122	0.983463	-0.233633
H	-5.356860	-0.331326	0.883524
H	-3.942317	0.818623	2.650382
H	-4.225310	3.229168	2.609507
H	-4.824523	3.152466	0.869949

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	1.429139
O1	C10	1.340196
O2	C10	1.202363
O3	C18	1.204248
C4	C5	1.492193
C4	C7	1.509946
C4	C6	1.520301
C4	C8	1.510582
C5	C6	1.515262
C5	C9	1.485998
C5	H23	1.086497
C6	C10	1.478397
C6	H24	1.083919
C7	H26	1.092136
C7	H25	1.091466
C7	H27	1.087431
C8	H30	1.091067
C8	H29	1.089748
C8	H28	1.092050
C9	C11	1.333697
C9	H31	1.086149
C11	C14	1.498145
C11	C13	1.498372
C12	C15	1.523114
C12	H32	1.093092
C12	C16	1.511027
C13	H34	1.089281
C13	H35	1.092790
C13	H33	1.092768
C14	H36	1.093080
C14	H38	1.092933
C14	H37	1.087910
C15	C18	1.517806
C15	H39	1.091694
C15	H40	1.090374
C16	C17	1.340078
C16	C19	1.485159
C17	C20	1.495989
C17	C18	1.473968
C19	H43	1.092259
C19	H42	1.090109
C19	H41	1.087879
C20	H44	1.092228
C20	C21	1.500106
C20	H45	1.093400
C21	C22	1.325833
C21	H46	1.085608
C22	H48	1.083583
C22	H47	1.081377

Total SCF energy

	Value	Units
Total Energy	-965.40259323	Eh
Nuclear Repulsion	1833.09381518	Eh
Electronic Energy	-2798.49640841	Eh
One Electron Energy	-4951.97876525	Eh
Two Electron Energy	2153.48235684	Eh
Potential Energy	-1926.44902972	Eh
Kinetic Energy	961.04643649	Eh
Virial Ratio	2.00453272
Dispersion correction	-0.024471078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59329	-15.62288	0.97041
y	9.35044	-8.61822	0.73222
z	3.62069	-3.62769	-0.00699
μ [Debye]			3.09003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40259323	Eh
Final Single Point Energy	-965.42706431
Nuclear Repulsion	1833.09381518	Eh
Dispersion correction	-0.024471078	Eh

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