Bioallethrin_CONF10_gas

Title:	Bioallethrin_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453864
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_CONF10_gas
O	-0.413848	0.369836	1.681926
O	-0.144653	0.128667	-0.527208
O	-4.198132	2.402650	-0.409176
C	2.384235	-1.472120	0.451707
C	2.775709	-0.143745	-0.122024
C	1.707129	-0.204110	0.946319
C	3.308038	-2.155340	1.432456
C	1.643614	-2.446619	-0.431339
C	4.072395	0.495856	0.172659
C	0.308576	0.111722	0.587928
C	4.938125	0.987363	-0.716754
C	-1.805101	0.656223	1.557348
C	4.737147	0.974124	-2.201829
C	6.228547	1.607306	-0.269916
C	-2.176332	1.963998	0.864883
C	-2.616028	-0.400127	0.847056
C	-3.570760	0.146006	0.083194
C	-3.437541	1.615281	0.091790
C	-2.378809	-1.844944	1.095206
C	-4.639245	-0.547242	-0.690206
C	-4.194704	-1.113969	-2.008751
C	-2.965655	-1.086740	-2.505019
H	2.376116	0.039239	-1.113366
H	1.993885	0.106278	1.945240
H	2.760086	-2.888838	2.026217
H	4.102508	-2.682711	0.901725
H	3.782795	-1.463038	2.126108
H	2.360939	-3.075558	-0.961607
H	1.008604	-3.108012	0.163000
H	1.019406	-1.958260	-1.175629
H	4.341941	0.567690	1.222263
H	-2.128772	0.684985	2.602020
H	5.543808	0.422705	-2.691120
H	4.767853	1.989473	-2.604251
H	3.798228	0.523624	-2.514347
H	6.335960	1.599459	0.814080
H	6.304526	2.644227	-0.606805
H	7.085310	1.078784	-0.695638
H	-1.413024	2.278929	0.151960
H	-2.346520	2.791686	1.552821
H	-1.483775	-2.183839	0.569133
H	-2.224737	-2.048867	2.156227
H	-3.206521	-2.455457	0.739319
H	-5.456434	0.157467	-0.869980
H	-5.076006	-1.354358	-0.091810
H	-4.985435	-1.581678	-2.587609
H	-2.753235	-1.524331	-3.471055
H	-2.134835	-0.629568	-1.984128

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	1.336170
O1	C12	1.425876
O2	C10	1.203841
O3	C18	1.203917
C4	C7	1.510652
C4	C6	1.520185
C4	C5	1.498999
C4	C8	1.509284
C5	H23	1.084397
C5	C6	1.512238
C5	C9	1.475575
C6	H24	1.084626
C6	C10	1.477885
C7	H27	1.088958
C7	H26	1.091319
C7	H25	1.091248
C8	H29	1.092665
C8	H28	1.091469
C8	H30	1.087243
C9	H31	1.086040
C9	C11	1.334962
C11	C13	1.498671
C11	C14	1.499727
C12	H32	1.094043
C12	C15	1.525646
C12	C16	1.509302
C13	H34	1.092621
C13	H35	1.087284
C13	H33	1.092781
C14	H38	1.092986
C14	H37	1.092919
C14	H36	1.089333
C15	H39	1.090908
C15	H40	1.089628
C15	C18	1.519844
C16	C19	1.485041
C16	C17	1.339126
C17	C18	1.475327
C17	C20	1.490101
C19	H42	1.091370
C19	H41	1.092103
C19	H43	1.088342
C20	H45	1.095570
C20	C21	1.502450
C20	H44	1.093952
C21	C22	1.325739
C21	H46	1.085856
C22	H48	1.081941
C22	H47	1.081589

Total SCF energy

	Value	Units
Total Energy	-965.40363174	Eh
Nuclear Repulsion	1833.34654308	Eh
Electronic Energy	-2798.75017482	Eh
One Electron Energy	-4952.89650547	Eh
Two Electron Energy	2154.14633065	Eh
Potential Energy	-1926.44493171	Eh
Kinetic Energy	961.04129997	Eh
Virial Ratio	2.00453917
Dispersion correction	-0.024266582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.76757	-21.49525	1.27232
y	-11.27541	10.11245	-1.16296
z	-3.92874	4.92498	0.99624
μ [Debye]			5.06051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40363174	Eh
Final Single Point Energy	-965.42789832
Nuclear Repulsion	1833.34654308	Eh
Dispersion correction	-0.024266582	Eh

Report data

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