Bioallethrin_CONF74_gas

Title:	Bioallethrin_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453919
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_CONF74_gas
O	-0.531898	0.156372	0.894863
O	0.558282	-1.794475	1.085325
O	-4.958900	1.238303	0.876996
C	2.977218	0.082694	1.771669
C	3.067270	-0.346398	0.339104
C	1.776434	0.252899	0.859643
C	3.662661	1.357296	2.204212
C	2.988169	-0.981645	2.841111
C	3.847115	0.396315	-0.670101
C	0.571914	-0.596916	0.964737
C	4.773862	-0.102033	-1.491229
C	-1.813840	-0.469454	0.994112
C	5.209838	-1.535323	-1.514068
C	5.471899	0.779885	-2.483076
C	-2.791175	0.482213	1.672337
C	-2.394489	-0.713760	-0.379765
C	-3.584209	-0.117693	-0.533847
C	-3.937084	0.631523	0.687870
C	-1.664518	-1.545874	-1.371387
C	-4.479274	-0.096126	-1.730328
C	-4.151335	1.077552	-2.608197
C	-4.918663	2.148406	-2.750671
H	3.016820	-1.421106	0.201422
H	1.571739	1.276125	0.563914
H	3.219436	1.735010	3.127058
H	4.721608	1.173533	2.393023
H	3.596665	2.150506	1.461058
H	2.545725	-1.918682	2.513759
H	4.017924	-1.184218	3.140926
H	2.447927	-0.647082	3.729088
H	3.631407	1.457893	-0.749801
H	-1.715398	-1.414371	1.534673
H	4.693047	-2.161300	-0.790421
H	6.280061	-1.611395	-1.306867
H	5.054968	-1.971592	-2.503923
H	5.312952	0.423726	-3.504119
H	6.552390	0.780700	-2.319153
H	5.124448	1.811110	-2.431876
H	-2.336927	1.457537	1.855051
H	-3.155599	0.112240	2.631256
H	-0.766128	-1.032983	-1.722108
H	-1.332700	-2.484991	-0.927781
H	-2.275387	-1.768874	-2.244460
H	-5.517848	-0.033334	-1.400355
H	-4.376984	-1.025159	-2.297243
H	-3.198506	1.028809	-3.126929
H	-4.624952	2.974348	-3.383943
H	-5.864304	2.241296	-2.231773

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	1.338180
O1	C12	1.429994
O2	C10	1.203692
O3	C18	1.203353
C4	C6	1.517446
C4	C7	1.510475
C4	C8	1.508855
C4	C5	1.498156
C5	H23	1.084665
C5	C9	1.475898
C5	C6	1.515380
C6	H24	1.084595
C6	C10	1.477870
C7	H27	1.088952
C7	H26	1.091232
C7	H25	1.091220
C8	H29	1.091476
C8	H30	1.091924
C8	H28	1.086717
C9	H31	1.086200
C9	C11	1.334714
C11	C13	1.498305
C11	C14	1.499598
C12	H32	1.093053
C12	C16	1.511415
C12	C15	1.523431
C13	H35	1.092762
C13	H34	1.092747
C13	H33	1.087467
C14	H36	1.092997
C14	H37	1.092855
C14	H38	1.089389
C15	C18	1.518083
C15	H39	1.091321
C15	H40	1.090509
C16	C17	1.339579
C16	C19	1.486131
C17	C20	1.494381
C17	C18	1.475953
C19	H41	1.092322
C19	H42	1.090335
C19	H43	1.088644
C20	H44	1.091541
C20	H45	1.093141
C20	C21	1.501905
C21	H46	1.085975
C21	C22	1.325073
C22	H47	1.081425
C22	H48	1.082645

Total SCF energy

	Value	Units
Total Energy	-965.40635980	Eh
Nuclear Repulsion	1777.77375282	Eh
Electronic Energy	-2743.18011262	Eh
One Electron Energy	-4841.61568789	Eh
Two Electron Energy	2098.43557527	Eh
Potential Energy	-1926.45377460	Eh
Kinetic Energy	961.04741480	Eh
Virial Ratio	2.00453562
Dispersion correction	-0.021852627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.63589	-23.20186	1.43403
y	-0.21666	-0.02893	-0.24559
z	-7.22129	6.80289	-0.41840
μ [Debye]			3.84796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4063598	Eh
Final Single Point Energy	-965.42821243
Nuclear Repulsion	1777.77375282	Eh
Dispersion correction	-0.021852627	Eh

Report data

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