Bioallethrin_CONF20_gas

Title:	Bioallethrin_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453879
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_CONF20_gas
O	-0.367356	0.084064	0.982993
O	0.513562	-1.971775	1.153681
O	-4.767432	1.425730	1.026468
C	3.056210	-0.331283	2.025380
C	3.195780	-0.805774	0.619624
C	1.942079	-0.058779	1.026087
C	3.833404	0.887152	2.464335
C	2.867020	-1.346553	3.125567
C	4.161715	-0.192808	-0.328583
C	0.653647	-0.779079	1.068767
C	3.932042	0.048673	-1.619992
C	-1.703492	-0.420563	0.990006
C	2.633846	-0.262097	-2.300430
C	4.981800	0.657090	-2.500287
C	-2.621488	0.534693	1.741722
C	-2.259225	-0.469979	-0.412541
C	-3.429119	0.175444	-0.509923
C	-3.766027	0.803489	0.780780
C	-1.536927	-1.194777	-1.487934
C	-4.302526	0.327995	-1.715068
C	-3.801518	1.417043	-2.616515
C	-3.437660	1.245992	-3.879837
H	3.037302	-1.874635	0.494300
H	1.868056	0.971255	0.696525
H	4.838070	0.606630	2.787427
H	3.935731	1.626521	1.670140
H	3.340498	1.372212	3.308356
H	2.292477	-0.925372	3.952813
H	2.359478	-2.246459	2.787659
H	3.840716	-1.642571	3.520508
H	5.142146	0.049758	0.071774
H	-1.711242	-1.422348	1.427101
H	2.151143	0.652112	-2.655874
H	1.931224	-0.787518	-1.657334
H	2.803775	-0.884766	-3.181989
H	5.248455	-0.017651	-3.317314
H	5.891785	0.893660	-1.950550
H	4.618946	1.578063	-2.963358
H	-2.111504	1.473634	1.966249
H	-2.990686	0.133758	2.685841
H	-1.246061	-2.194192	-1.161610
H	-2.131459	-1.277754	-2.395038
H	-0.617107	-0.667136	-1.751741
H	-5.314682	0.569930	-1.379393
H	-4.366203	-0.612713	-2.266703
H	-3.737910	2.405278	-2.171949
H	-3.082166	2.069918	-4.483127
H	-3.488948	0.278084	-4.364323

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	1.428271
O1	C10	1.339709
O2	C10	1.203893
O3	C18	1.204308
C4	C6	1.521227
C4	C5	1.490225
C4	C8	1.508966
C4	C7	1.510396
C5	C6	1.514919
C5	C9	1.485885
C5	H23	1.087789
C6	H24	1.084002
C6	C10	1.476723
C7	H26	1.089900
C7	H27	1.091151
C7	H25	1.091987
C8	H30	1.091645
C8	H28	1.091709
C8	H29	1.087020
C9	C11	1.333717
C9	H31	1.086448
C11	C14	1.499027
C11	C13	1.498295
C12	H32	1.093017
C12	C16	1.509443
C12	C15	1.523256
C13	H35	1.092584
C13	H34	1.087804
C13	H33	1.093216
C14	H37	1.089151
C14	H36	1.092663
C14	H38	1.092835
C15	C18	1.518430
C15	H39	1.091836
C15	H40	1.090145
C16	C17	1.339666
C16	C19	1.484425
C17	C20	1.496157
C17	C18	1.474402
C19	H43	1.092734
C19	H41	1.090835
C19	H42	1.087746
C20	H44	1.093467
C20	C21	1.499880
C20	H45	1.092377
C21	H46	1.085492
C21	C22	1.325758
C22	H48	1.083606
C22	H47	1.081290

Total SCF energy

	Value	Units
Total Energy	-965.40578648	Eh
Nuclear Repulsion	1812.28462635	Eh
Electronic Energy	-2777.69041283	Eh
One Electron Energy	-4910.48997672	Eh
Two Electron Energy	2132.79956389	Eh
Potential Energy	-1926.45013861	Eh
Kinetic Energy	961.04435214	Eh
Virial Ratio	2.00453822
Dispersion correction	-0.023493681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.91386	-19.58185	1.33201
y	0.47090	-0.59123	-0.12033
z	-9.46896	8.92141	-0.54756
μ [Debye]			3.67336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40578648	Eh
Final Single Point Energy	-965.42928016
Nuclear Repulsion	1812.28462635	Eh
Dispersion correction	-0.023493681	Eh

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