Bioallethrin_S_CONF54_gas

Title:	Bioallethrin_S_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454143
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_CONF54_gas
O	-0.190522	-0.363196	-1.482015
O	-0.088136	0.152058	0.694467
O	-3.855037	-2.467242	0.727262
C	2.415141	1.788767	-0.340163
C	2.827732	0.589716	0.442775
C	1.838760	0.424426	-0.691581
C	1.553200	2.834744	0.322868
C	3.372511	2.362303	-1.357701
C	4.189806	0.006170	0.338570
C	0.438277	0.071475	-0.386068
C	4.472267	-1.295463	0.407160
C	-1.554643	-0.769141	-1.397489
C	5.881176	-1.795215	0.306050
C	3.427676	-2.354606	0.585669
C	-1.846288	-2.012288	-0.561463
C	-2.505138	0.280059	-0.876054
C	-3.443857	-0.255401	-0.085313
C	-3.161952	-1.686914	0.127126
C	-2.392157	1.696144	-1.307588
C	-4.618746	0.417023	0.537271
C	-4.313218	1.190616	1.788317
C	-3.120983	1.351914	2.345157
H	2.366422	0.520311	1.425265
H	2.221772	-0.007713	-1.609011
H	0.900514	2.422176	1.088763
H	2.187668	3.584277	0.799554
H	0.931705	3.353157	-0.410802
H	3.966389	1.593962	-1.852404
H	2.828970	2.909630	-2.129428
H	4.063844	3.061931	-0.883342
H	5.012330	0.706637	0.224724
H	-1.803251	-0.959209	-2.445769
H	6.170224	-2.343003	1.206170
H	5.991312	-2.490558	-0.529903
H	6.593947	-0.983953	0.163439
H	3.669046	-2.992302	1.439089
H	2.431826	-1.948599	0.748583
H	3.386062	-3.010443	-0.287963
H	-1.088532	-2.181335	0.204867
H	-1.924465	-2.925304	-1.151490
H	-3.299921	2.256466	-1.091622
H	-2.178459	1.774960	-2.374867
H	-1.576229	2.193108	-0.778057
H	-5.094844	1.090229	-0.184025
H	-5.372969	-0.340215	0.771089
H	-5.179575	1.644261	2.260199
H	-3.013721	1.926670	3.255133
H	-2.218626	0.920402	1.932655

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	1.425750
O1	C10	1.336199
O2	C10	1.204641
O3	C18	1.203928
C4	C6	1.522214
C4	C5	1.490284
C4	C7	1.508847
C4	C8	1.510260
C5	C6	1.513985
C5	H23	1.087617
C5	C9	1.485473
C6	H24	1.084030
C6	C10	1.476233
C7	H25	1.087569
C7	H26	1.091595
C7	H27	1.092373
C8	H30	1.091988
C8	H28	1.089849
C8	H29	1.091131
C9	C11	1.333693
C9	H31	1.086352
C11	C14	1.498272
C11	C13	1.498332
C12	C16	1.508693
C12	C15	1.526241
C12	H32	1.093994
C13	H35	1.089278
C13	H34	1.092909
C13	H33	1.092628
C14	H36	1.092356
C14	H37	1.087704
C14	H38	1.093200
C15	H40	1.089882
C15	C18	1.520196
C15	H39	1.090886
C16	C19	1.484683
C16	C17	1.339097
C17	C18	1.474391
C17	C20	1.490010
C19	H43	1.092298
C19	H42	1.091313
C19	H41	1.088411
C20	C21	1.502301
C20	H44	1.095511
C20	H45	1.094044
C21	C22	1.325712
C21	H46	1.085836
C22	H47	1.081622
C22	H48	1.081947

Total SCF energy

	Value	Units
Total Energy	-965.40277772	Eh
Nuclear Repulsion	1854.82980361	Eh
Electronic Energy	-2820.23258133	Eh
One Electron Energy	-4995.90839404	Eh
Two Electron Energy	2175.67581271	Eh
Potential Energy	-1926.44894643	Eh
Kinetic Energy	961.04616870	Eh
Virial Ratio	2.00453319
Dispersion correction	-0.025201379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.03527	-17.87630	1.15897
y	9.03739	-8.11506	0.92233
z	-0.29387	-0.95554	-1.24941
μ [Debye]			4.92540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40277772	Eh
Final Single Point Energy	-965.4279791
Nuclear Repulsion	1854.82980361	Eh
Dispersion correction	-0.025201379	Eh

Report data

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