Bioallethrin_CONF140_gas

Title:	Bioallethrin_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453870
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_CONF140_gas
O	-0.433819	0.079212	0.991647
O	0.597636	-1.911690	1.056994
O	-4.984725	0.925172	0.854803
C	3.039185	-0.207766	2.041432
C	3.166408	-0.497427	0.582813
C	1.875527	0.108326	1.120536
C	3.736264	0.995056	2.633424
C	2.969859	-1.371246	3.000679
C	4.029015	0.270223	-0.336006
C	0.647256	-0.708545	1.064033
C	4.279426	-0.035491	-1.611370
C	-1.722200	-0.525231	0.874509
C	3.681784	-1.203697	-2.335765
C	5.209409	0.803170	-2.435228
C	-2.762753	0.299749	1.619337
C	-2.184027	-0.523966	-0.563096
C	-3.407327	0.006490	-0.692369
C	-3.891030	0.481338	0.619462
C	-1.323515	-1.095763	-1.631343
C	-4.229282	0.184054	-1.927249
C	-3.927913	1.503233	-2.577830
C	-4.774380	2.520249	-2.646329
H	3.060992	-1.550618	0.345097
H	1.720604	1.162797	0.923547
H	4.783887	0.769985	2.841242
H	3.705693	1.869765	1.984617
H	3.264613	1.277044	3.575924
H	3.977557	-1.630438	3.330510
H	2.390038	-1.111226	3.888390
H	2.525587	-2.259058	2.558631
H	4.508547	1.156026	0.068370
H	-1.676638	-1.551788	1.247464
H	4.459429	-1.898578	-2.662777
H	3.170185	-0.867161	-3.240798
H	2.960910	-1.763237	-1.743646
H	4.706167	1.194189	-3.323074
H	6.056788	0.212811	-2.793185
H	5.605794	1.648661	-1.874335
H	-2.362781	1.281850	1.881192
H	-3.117405	-0.163934	2.539658
H	-0.977037	-2.094918	-1.363450
H	-1.841927	-1.152997	-2.586802
H	-0.430956	-0.482983	-1.777311
H	-5.287132	0.134784	-1.662706
H	-4.034851	-0.629953	-2.630933
H	-2.929023	1.610378	-2.990578
H	-4.497491	3.455170	-3.114107
H	-5.770752	2.459659	-2.227347

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	1.339598
O1	C12	1.427935
O2	C10	1.204188
O3	C18	1.203554
C4	C5	1.492534
C4	C8	1.509519
C4	C6	1.517255
C4	C7	1.511011
C5	H23	1.084819
C5	C6	1.523961
C5	C9	1.475671
C6	H24	1.083843
C6	C10	1.476184
C7	H26	1.089496
C7	H25	1.091494
C7	H27	1.090999
C8	H28	1.091524
C8	H29	1.091711
C8	H30	1.086736
C9	C11	1.335185
C9	H31	1.085411
C11	C14	1.498987
C11	C13	1.498876
C12	C16	1.509965
C12	H32	1.093156
C12	C15	1.522534
C13	H34	1.092737
C13	H33	1.092945
C13	H35	1.087819
C14	H38	1.089301
C14	H37	1.093027
C14	H36	1.092895
C15	C18	1.518464
C15	H39	1.092277
C15	H40	1.089849
C16	C19	1.486131
C16	C17	1.339611
C17	C20	1.494011
C17	C18	1.476601
C19	H43	1.092459
C19	H41	1.090928
C19	H42	1.088544
C20	H44	1.091539
C20	C21	1.501437
C20	H45	1.093427
C21	H46	1.086104
C21	C22	1.324960
C22	H47	1.081462
C22	H48	1.082578

Total SCF energy

	Value	Units
Total Energy	-965.40597950	Eh
Nuclear Repulsion	1790.85751728	Eh
Electronic Energy	-2756.26349678	Eh
One Electron Energy	-4867.69797536	Eh
Two Electron Energy	2111.43447857	Eh
Potential Energy	-1926.45221502	Eh
Kinetic Energy	961.04623552	Eh
Virial Ratio	2.00453646
Dispersion correction	-0.022214155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.41577	-20.95134	1.46444
y	1.10836	-1.13539	-0.02703
z	-8.14919	7.63470	-0.51449
μ [Debye]			3.94594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4059795	Eh
Final Single Point Energy	-965.42819366
Nuclear Repulsion	1790.85751728	Eh
Dispersion correction	-0.022214155	Eh

Report data

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