Bioallethrin_CONF96_gas

Title:	Bioallethrin_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453923
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_CONF96_gas
O	-0.550965	0.237671	0.713279
O	0.510290	-1.681463	1.180982
O	-5.000880	1.337994	0.886201
C	2.976874	0.234088	1.466175
C	3.015957	-0.440965	0.129830
C	1.755506	0.265898	0.560978
C	3.698357	1.549352	1.631005
C	2.992896	-0.615257	2.713123
C	3.801453	0.096181	-1.010501
C	0.540971	-0.522782	0.857418
C	5.073518	-0.211043	-1.266431
C	-1.836089	-0.325894	0.985652
C	5.881627	-1.134983	-0.407763
C	5.791570	0.351128	-2.455197
C	-2.749310	0.740634	1.576161
C	-2.513869	-0.755472	-0.294215
C	-3.718260	-0.186588	-0.437037
C	-3.984088	0.723787	0.693595
C	-1.854110	-1.720940	-1.210859
C	-4.704017	-0.334179	-1.550331
C	-4.452308	0.699356	-2.610738
C	-5.234439	1.743618	-2.843075
H	2.942068	-1.524365	0.177611
H	1.558543	1.227665	0.099334
H	4.754034	1.379124	1.851448
H	3.650924	2.169348	0.736671
H	3.271965	2.118662	2.458716
H	4.025739	-0.777832	3.028150
H	2.476420	-0.115662	3.535095
H	2.531401	-1.588873	2.569601
H	3.289544	0.777125	-1.684483
H	-1.721726	-1.184077	1.652992
H	6.194772	-2.016785	-0.972610
H	5.342296	-1.476203	0.473857
H	6.797282	-0.644316	-0.069065
H	5.161329	1.024671	-3.034564
H	6.131680	-0.445658	-3.121551
H	6.684024	0.902901	-2.150027
H	-2.284622	1.727320	1.527345
H	-3.013840	0.558931	2.618137
H	-0.987358	-1.265744	-1.695179
H	-1.484771	-2.590039	-0.665487
H	-2.525977	-2.063183	-1.996139
H	-5.713711	-0.218686	-1.152204
H	-4.641215	-1.335902	-1.983505
H	-3.542037	0.571778	-3.189227
H	-4.995505	2.470190	-3.607565
H	-6.137804	1.914042	-2.271199

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	1.338428
O1	C12	1.429453
O2	C10	1.203402
O3	C18	1.203417
C4	C6	1.520570
C4	C7	1.509181
C4	C5	1.497679
C4	C8	1.508815
C5	H23	1.086967
C5	C6	1.508072
C5	C9	1.485222
C6	H24	1.084853
C6	C10	1.478171
C7	H26	1.089256
C7	H25	1.091800
C7	H27	1.091343
C8	H29	1.091779
C8	H28	1.091988
C8	H30	1.086970
C9	H31	1.086272
C9	C11	1.333430
C11	C13	1.498004
C11	C14	1.498266
C12	H32	1.093115
C12	C16	1.510623
C12	C15	1.523206
C13	H35	1.092655
C13	H33	1.093017
C13	H34	1.088376
C14	H36	1.089280
C14	H38	1.092729
C14	H37	1.092964
C15	C18	1.517855
C15	H39	1.091727
C15	H40	1.090278
C16	C17	1.339621
C16	C19	1.485815
C17	C18	1.475729
C17	C20	1.494297
C19	H42	1.090493
C19	H43	1.088669
C19	H41	1.092258
C20	H44	1.091479
C20	H45	1.093176
C20	C21	1.502004
C21	H46	1.086057
C21	C22	1.325214
C22	H47	1.081407
C22	H48	1.082661

Total SCF energy

	Value	Units
Total Energy	-965.40567796	Eh
Nuclear Repulsion	1776.54440200	Eh
Electronic Energy	-2741.95007996	Eh
One Electron Energy	-4839.17808976	Eh
Two Electron Energy	2097.22800980	Eh
Potential Energy	-1926.45521350	Eh
Kinetic Energy	961.04953554	Eh
Virial Ratio	2.00453269
Dispersion correction	-0.022628046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.87857	-24.36672	1.51185
y	-0.36359	0.11189	-0.25170
z	-6.06393	5.61511	-0.44883
μ [Debye]			4.05932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40567796	Eh
Final Single Point Energy	-965.428306
Nuclear Repulsion	1776.544402	Eh
Dispersion correction	-0.022628046	Eh

Report data

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