Bioallethrin_CONF137_gas

Title:	Bioallethrin_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453869
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_CONF137_gas
O	-0.469118	0.115192	0.951017
O	0.552243	-1.880888	0.995468
O	-5.031513	0.946986	0.906122
C	3.011262	-0.205261	1.964302
C	3.124680	-0.474447	0.497900
C	1.843302	0.130728	1.056160
C	3.724546	0.981010	2.570545
C	2.944777	-1.383897	2.905115
C	3.980457	0.308118	-0.410464
C	0.608670	-0.678373	1.005926
C	4.480242	-0.095136	-1.581792
C	-1.762743	-0.484801	0.863908
C	4.234182	-1.434566	-2.208508
C	5.359504	0.811287	-2.390891
C	-2.785318	0.350362	1.621966
C	-2.255810	-0.498609	-0.563363
C	-3.484086	0.025868	-0.669594
C	-3.939859	0.510409	0.648615
C	-1.419612	-1.082249	-1.644242
C	-4.338938	0.185055	-1.884474
C	-4.092722	1.516884	-2.533263
C	-4.966396	2.512668	-2.561884
H	3.011919	-1.522615	0.244651
H	1.691579	1.189071	0.876886
H	4.772835	0.743513	2.759291
H	3.694261	1.869349	1.940931
H	3.266968	1.247328	3.524536
H	2.492881	-2.262932	2.454043
H	3.954211	-1.651737	3.222057
H	2.374253	-1.135435	3.802109
H	4.226347	1.315309	-0.088612
H	-1.713552	-1.507738	1.246157
H	3.756858	-1.314502	-3.184328
H	3.600857	-2.090387	-1.615774
H	5.177067	-1.956506	-2.389000
H	4.934108	0.992154	-3.381365
H	6.342322	0.361259	-2.552830
H	5.510398	1.776920	-1.909737
H	-2.381822	1.338427	1.854772
H	-3.114008	-0.097275	2.559622
H	-1.069589	-2.079464	-1.374005
H	-1.958432	-1.147209	-2.587790
H	-0.528893	-0.473465	-1.815095
H	-5.388580	0.103387	-1.595839
H	-4.137226	-0.618721	-2.597628
H	-3.111894	1.652673	-2.979568
H	-4.729938	3.458619	-3.029822
H	-5.945263	2.423125	-2.108201

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	1.339547
O1	C12	1.428652
O2	C10	1.203884
O3	C18	1.203585
C4	C5	1.495212
C4	C8	1.509547
C4	C6	1.517149
C4	C7	1.511140
C5	H23	1.084208
C5	C6	1.523096
C5	C9	1.473054
C6	H24	1.084089
C6	C10	1.476985
C7	H26	1.089255
C7	H25	1.091302
C7	H27	1.091055
C8	H29	1.091397
C8	H30	1.091709
C8	H28	1.086452
C9	C11	1.335817
C9	H31	1.085580
C11	C14	1.499782
C11	C13	1.499130
C12	C16	1.510102
C12	H32	1.093130
C12	C15	1.522435
C13	H33	1.092922
C13	H35	1.092717
C13	H34	1.087444
C14	H38	1.089369
C14	H37	1.093014
C14	H36	1.093029
C15	H39	1.092374
C15	C18	1.518549
C15	H40	1.089777
C16	C19	1.485989
C16	C17	1.339785
C17	C20	1.494003
C17	C18	1.476545
C19	H43	1.092332
C19	H41	1.090863
C19	H42	1.088499
C20	H44	1.091663
C20	C21	1.501772
C20	H45	1.093312
C21	H46	1.086117
C21	C22	1.325033
C22	H47	1.081527
C22	H48	1.082602

Total SCF energy

	Value	Units
Total Energy	-965.40645781	Eh
Nuclear Repulsion	1782.41333390	Eh
Electronic Energy	-2747.81979171	Eh
One Electron Energy	-4850.82935259	Eh
Two Electron Energy	2103.00956088	Eh
Potential Energy	-1926.44615221	Eh
Kinetic Energy	961.03969440	Eh
Virial Ratio	2.00454379
Dispersion correction	-0.021848424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.36841	-21.87515	1.49326
y	0.60587	-0.65231	-0.04643
z	-7.90375	7.39081	-0.51294
μ [Debye]			4.01499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40645781	Eh
Final Single Point Energy	-965.42830623
Nuclear Repulsion	1782.4133339	Eh
Dispersion correction	-0.021848424	Eh

Report data

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