Bioallethrin_S_CONF236_gas

Title:	Bioallethrin_S_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454127
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_CONF236_gas
O	-0.211671	-0.433747	-0.946045
O	0.125080	0.571571	-2.919834
O	-3.742812	-2.464672	1.019015
C	2.204718	1.282616	-0.068408
C	2.546857	-0.173374	-0.193239
C	1.894823	0.534076	-1.353739
C	1.108531	1.701581	0.880888
C	3.321744	2.293919	-0.157732
C	3.945409	-0.653436	-0.322625
C	0.526693	0.239832	-1.836312
C	4.694108	-1.103114	0.685425
C	-1.566502	-0.761105	-1.262940
C	6.088437	-1.604213	0.460111
C	4.218444	-1.153220	2.105591
C	-1.944543	-2.063743	-0.568256
C	-2.504081	0.275826	-0.689323
C	-3.379531	-0.261443	0.170862
C	-3.122647	-1.705209	0.319634
C	-2.400024	1.702258	-1.089216
C	-4.446468	0.430257	0.957946
C	-3.885985	1.003502	2.226138
C	-3.884969	2.291880	2.538075
H	1.885207	-0.833502	0.358342
H	2.544667	0.795039	-2.182442
H	0.611279	2.608247	0.528481
H	0.349326	0.937886	1.031768
H	1.539567	1.931519	1.857233
H	4.093811	2.001856	-0.868183
H	2.935893	3.268164	-0.462705
H	3.804888	2.413960	0.813810
H	4.376238	-0.646104	-1.319721
H	-1.679953	-0.820129	-2.348190
H	6.184802	-2.648327	0.768192
H	6.384565	-1.536265	-0.585913
H	6.810984	-1.037497	1.052486
H	4.901996	-0.604373	2.758032
H	3.225382	-0.728886	2.239374
H	4.198122	-2.181621	2.475086
H	-1.123923	-2.453812	0.036045
H	-2.226264	-2.851252	-1.268492
H	-1.507249	2.158688	-0.655825
H	-3.254915	2.282263	-0.747699
H	-2.310946	1.803198	-2.170897
H	-4.914241	1.219482	0.365603
H	-5.227037	-0.295887	1.200512
H	-3.449750	0.286046	2.914066
H	-3.462599	2.649328	3.467128
H	-4.313640	3.039844	1.881793

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	1.338456
O1	C12	1.429389
O2	C10	1.202233
O3	C18	1.204376
C4	C8	1.509457
C4	C7	1.509411
C4	C5	1.500849
C4	C6	1.519349
C5	C6	1.507446
C5	C9	1.484300
C5	H23	1.085261
C6	C10	1.480282
C6	H24	1.084964
C7	H27	1.091748
C7	H25	1.092471
C7	H26	1.087376
C8	H30	1.091665
C8	H29	1.091349
C8	H28	1.089095
C9	C11	1.333764
C9	H31	1.086217
C11	C14	1.498545
C11	C13	1.498673
C12	H32	1.092759
C12	C15	1.523931
C12	C16	1.511065
C13	H34	1.089254
C13	H35	1.092771
C13	H33	1.092874
C14	H36	1.092774
C14	H37	1.088177
C14	H38	1.092954
C15	H39	1.091215
C15	H40	1.090811
C15	C18	1.518165
C16	C17	1.339772
C16	C19	1.485076
C17	C20	1.495428
C17	C18	1.473968
C19	H43	1.090026
C19	H42	1.088062
C19	H41	1.092338
C20	H44	1.092043
C20	C21	1.500354
C20	H45	1.093349
C21	C22	1.325603
C21	H46	1.085490
C22	H47	1.081344
C22	H48	1.083474

Total SCF energy

	Value	Units
Total Energy	-965.40296647	Eh
Nuclear Repulsion	1827.14172379	Eh
Electronic Energy	-2792.54469026	Eh
One Electron Energy	-4940.07997500	Eh
Two Electron Energy	2147.53528474	Eh
Potential Energy	-1926.45274707	Eh
Kinetic Energy	961.04978060	Eh
Virial Ratio	2.00452962
Dispersion correction	-0.024368396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.03639	-18.04795	0.98844
y	9.98043	-9.24344	0.73699
z	10.46009	-10.20293	0.25716
μ [Debye]			3.20135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40296647	Eh
Final Single Point Energy	-965.42733487
Nuclear Repulsion	1827.14172379	Eh
Dispersion correction	-0.024368396	Eh

Report data

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