Bioallethrin_S_CONF78_gas

Title:	Bioallethrin_S_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454148
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_CONF78_gas
O	-0.426829	-0.065255	-0.984902
O	0.444330	1.991790	-1.183231
O	-4.769253	-1.512229	-0.874345
C	3.022444	0.375350	-1.970634
C	3.120466	0.835861	-0.556798
C	1.881599	0.087848	-1.006763
C	2.864299	1.401467	-3.065559
C	3.816438	-0.836448	-2.398193
C	4.065583	0.216341	0.408238
C	0.590528	0.801718	-1.076351
C	3.801133	-0.067606	1.684362
C	-1.767594	0.431246	-1.011734
C	4.836209	-0.680656	2.578824
C	2.477191	0.196728	2.334483
C	-2.678114	-0.583400	-1.691216
C	-2.306088	0.557013	0.393656
C	-3.431871	-0.148179	0.565701
C	-3.781076	-0.852546	-0.682722
C	-1.611172	1.395060	1.403453
C	-4.255104	-0.281234	1.799879
C	-3.698974	-1.234772	2.819885
C	-2.544516	-1.882992	2.753708
H	2.954832	1.902999	-0.425298
H	1.804591	-0.945497	-0.688671
H	2.321924	0.985844	-3.916968
H	2.339275	2.294289	-2.735899
H	3.849488	1.707673	-3.422593
H	3.902431	-1.580455	-1.606243
H	3.346816	-1.318105	-3.257358
H	4.827673	-0.549305	-2.694192
H	5.063652	0.005863	0.033578
H	-1.787091	1.402132	-1.513036
H	5.060271	-0.027668	3.425828
H	4.480867	-1.624751	2.999661
H	5.768965	-0.878073	2.051988
H	2.608106	0.795277	3.239274
H	1.784094	0.728301	1.685830
H	2.001936	-0.737065	2.647354
H	-2.146386	-1.513050	-1.902869
H	-3.094654	-0.228827	-2.634341
H	-2.183549	1.477443	2.325358
H	-1.414951	2.395176	1.014551
H	-0.641514	0.963814	1.662952
H	-4.393493	0.696407	2.273921
H	-5.258233	-0.616213	1.520894
H	-4.333014	-1.387490	3.687513
H	-2.240631	-2.554663	3.544737
H	-1.868644	-1.785221	1.913980

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	1.339784
O1	C12	1.429994
O2	C10	1.203773
O3	C18	1.203493
C4	C6	1.520931
C4	C7	1.508902
C4	C5	1.490171
C4	C8	1.510526
C5	C6	1.515514
C5	H23	1.087893
C5	C9	1.486050
C6	H24	1.083935
C6	C10	1.476928
C7	H27	1.091711
C7	H26	1.086948
C7	H25	1.091701
C8	H30	1.092091
C8	H28	1.090012
C8	H29	1.091193
C9	H31	1.086652
C9	C11	1.333811
C11	C13	1.499091
C11	C14	1.498450
C12	C16	1.510270
C12	H32	1.092842
C12	C15	1.523236
C13	H33	1.092709
C13	H35	1.089295
C13	H34	1.093017
C14	H37	1.087982
C14	H36	1.092724
C14	H38	1.093492
C15	H40	1.090281
C15	H39	1.091687
C15	C18	1.518560
C16	C17	1.339508
C16	C19	1.484898
C17	C20	1.489500
C17	C18	1.475343
C19	H42	1.090862
C19	H43	1.092497
C19	H41	1.088261
C20	C21	1.502973
C20	H45	1.093760
C20	H44	1.095285
C21	C22	1.325648
C21	H46	1.085407
C22	H48	1.082361
C22	H47	1.081302

Total SCF energy

	Value	Units
Total Energy	-965.40543868	Eh
Nuclear Repulsion	1831.07861937	Eh
Electronic Energy	-2796.48405804	Eh
One Electron Energy	-4948.11515645	Eh
Two Electron Energy	2151.63109840	Eh
Potential Energy	-1926.44422339	Eh
Kinetic Energy	961.03878472	Eh
Virial Ratio	2.00454368
Dispersion correction	-0.024206708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29389	-20.07092	1.22297
y	-0.60334	0.83738	0.23404
z	8.61029	-8.02833	0.58197
μ [Debye]			3.49357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40543868	Eh
Final Single Point Energy	-965.42964538
Nuclear Repulsion	1831.07861937	Eh
Dispersion correction	-0.024206708	Eh

Report data

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