Bioallethrin_S_CONF208_gas

Title:	Bioallethrin_S_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454124
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_CONF208_gas
O	-0.549504	0.232049	-0.282613
O	0.619503	-0.811912	-1.874848
O	-4.648360	-1.918325	-0.471446
C	2.716693	-1.128177	0.435731
C	3.122022	-0.012040	-0.475869
C	1.726607	-0.024247	0.096267
C	2.552907	-2.516615	-0.131907
C	3.239810	-1.121408	1.851397
C	4.078365	1.046328	-0.061574
C	0.580921	-0.259697	-0.806835
C	5.402661	0.961554	-0.190642
C	-1.739772	0.077598	-1.055105
C	6.303283	2.085091	0.222107
C	6.094887	-0.240464	-0.756371
C	-2.348533	-1.318558	-0.981330
C	-2.782003	0.990823	-0.465285
C	-3.924316	0.345353	-0.199380
C	-3.781000	-1.086259	-0.533577
C	-2.491015	2.433361	-0.266753
C	-5.185174	0.902726	0.364966
C	-5.154148	1.139983	1.848837
C	-4.122362	0.952042	2.659740
H	3.158789	-0.286050	-1.527064
H	1.524192	0.670587	0.904675
H	3.505808	-3.047118	-0.072928
H	1.824503	-3.092241	0.443329
H	2.235498	-2.516706	-1.171444
H	4.235162	-1.567908	1.889114
H	3.321635	-0.116657	2.263339
H	2.588671	-1.703027	2.505767
H	3.657838	1.954338	0.360733
H	-1.533439	0.364248	-2.091652
H	5.747033	2.928776	0.628176
H	7.018731	1.757005	0.980192
H	6.891533	2.447686	-0.624171
H	6.836416	-0.625121	-0.051952
H	5.410040	-1.052166	-0.993835
H	6.639324	0.017196	-1.668079
H	-1.839943	-1.935204	-0.236638
H	-2.308395	-1.860229	-1.925550
H	-1.720204	2.568537	0.493767
H	-3.370903	2.988023	0.051890
H	-2.109133	2.883649	-1.185468
H	-5.442740	1.842697	-0.134624
H	-6.006786	0.216906	0.138997
H	-6.089017	1.499491	2.267613
H	-4.205891	1.150150	3.719351
H	-3.164918	0.589947	2.308056

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	1.339583
O1	C12	1.427353
O2	C10	1.202947
O3	C18	1.203540
C4	C8	1.509241
C4	C7	1.508907
C4	C6	1.521239
C4	C5	1.497020
C5	C6	1.508201
C5	C9	1.485387
C5	H23	1.086943
C6	H24	1.085030
C6	C10	1.477710
C7	H27	1.086916
C7	H25	1.092214
C7	H26	1.092160
C8	H28	1.091563
C8	H30	1.091083
C8	H29	1.088998
C9	C11	1.333269
C9	H31	1.086125
C11	C14	1.498023
C11	C13	1.497938
C12	H32	1.095067
C12	C15	1.524888
C12	C16	1.506026
C13	H33	1.089087
C13	H34	1.092794
C13	H35	1.092566
C14	H38	1.092708
C14	H36	1.092718
C14	H37	1.088239
C15	C18	1.518686
C15	H40	1.089298
C15	H39	1.092466
C16	C19	1.484926
C16	C17	1.338737
C17	C18	1.477071
C17	C20	1.489602
C19	H43	1.092076
C19	H42	1.087836
C19	H41	1.091244
C20	C21	1.503039
C20	H44	1.095206
C20	H45	1.093827
C21	H46	1.085633
C21	C22	1.325695
C22	H48	1.082356
C22	H47	1.081203

Total SCF energy

	Value	Units
Total Energy	-965.40648897	Eh
Nuclear Repulsion	1785.30174574	Eh
Electronic Energy	-2750.70823471	Eh
One Electron Energy	-4856.66924669	Eh
Two Electron Energy	2105.96101198	Eh
Potential Energy	-1926.45722456	Eh
Kinetic Energy	961.05073558	Eh
Virial Ratio	2.00453228
Dispersion correction	-0.023064941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.65118	-23.48349	1.16769
y	5.26651	-3.96296	1.30355
z	8.08091	-7.60647	0.47443
μ [Debye]			4.60888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40648897	Eh
Final Single Point Energy	-965.42955392
Nuclear Repulsion	1785.30174574	Eh
Dispersion correction	-0.023064941	Eh

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