Allethrin_RS_CONF229_gas

Title:	Allethrin_RS_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453659
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF229_gas
O	0.110058	1.019596	0.748349
O	1.056164	2.255338	-0.852432
O	-2.381261	-1.873699	-1.442410
C	3.786751	1.440626	0.341784
C	3.202118	0.058653	0.329717
C	2.399942	1.241065	0.875352
C	4.056107	2.176274	-0.949440
C	4.840445	1.711685	1.392535
C	2.784878	-0.622921	-0.921474
C	1.159762	1.595886	0.144488
C	1.952341	-1.665671	-0.978717
C	-1.152312	1.117450	0.085140
C	1.294845	-2.267232	0.226824
C	1.628106	-2.336039	-2.279455
C	-1.232793	0.250565	-1.167598
C	-2.164628	0.525470	1.034727
C	-2.719219	-0.590765	0.546914
C	-2.153468	-0.889457	-0.785629
C	-2.422289	1.185120	2.340552
C	-3.768236	-1.468477	1.147764
C	-5.134386	-1.041088	0.692656
C	-5.891935	-1.721999	-0.154936
H	3.567952	-0.607982	1.105555
H	2.281370	1.254014	1.954376
H	4.025877	3.253940	-0.786251
H	5.056273	1.922426	-1.306138
H	3.348266	1.954829	-1.741442
H	4.885762	2.775025	1.634168
H	4.644336	1.169889	2.319269
H	5.826662	1.408541	1.037060
H	3.214166	-0.259895	-1.849442
H	-1.370502	2.169070	-0.124548
H	0.235003	-2.449048	0.038160
H	1.372691	-1.642419	1.113676
H	1.735590	-3.241018	0.456986
H	1.940195	-3.383480	-2.265326
H	2.117697	-1.852891	-3.124062
H	0.550400	-2.338718	-2.463031
H	-0.262731	-0.116339	-1.503650
H	-1.666765	0.799215	-2.005679
H	-3.148407	0.645254	2.945170
H	-1.499624	1.276674	2.915892
H	-2.799255	2.199336	2.188811
H	-3.711071	-1.439776	2.238882
H	-3.584597	-2.500615	0.844036
H	-5.487709	-0.090532	1.081565
H	-6.862858	-1.358730	-0.462791
H	-5.564177	-2.661852	-0.580545

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	1.429335
O1	C10	1.341133
O2	C10	1.199775
O3	C18	1.204983
C4	C8	1.512555
C4	C6	1.499253
C4	C7	1.510295
C4	C5	1.500597
C5	C9	1.484625
C5	H23	1.086352
C5	C6	1.529478
C6	H24	1.085597
C6	C10	1.482601
C7	H25	1.090371
C7	H26	1.091789
C7	H27	1.085055
C8	H29	1.091255
C8	H28	1.091390
C8	H30	1.091276
C9	C11	1.335561
C9	H31	1.084989
C11	C14	1.498813
C11	C13	1.499168
C12	C16	1.508953
C12	C15	1.525555
C12	H32	1.094295
C13	H35	1.093385
C13	H34	1.087639
C13	H33	1.091749
C14	H36	1.093038
C14	H37	1.089262
C14	H38	1.093233
C15	H39	1.090215
C15	H40	1.091663
C15	C18	1.514329
C16	C19	1.485499
C16	C17	1.338474
C17	C20	1.493933
C17	C18	1.478162
C19	H43	1.092595
C19	H42	1.091196
C19	H41	1.088240
C20	H44	1.092991
C20	C21	1.502049
C20	H45	1.091459
C21	C22	1.325116
C21	H46	1.086114
C22	H47	1.081402
C22	H48	1.082540

Total SCF energy

	Value	Units
Total Energy	-965.40019521	Eh
Nuclear Repulsion	1883.53488718	Eh
Electronic Energy	-2848.93508238	Eh
One Electron Energy	-5053.42250200	Eh
Two Electron Energy	2204.48741962	Eh
Potential Energy	-1926.44978993	Eh
Kinetic Energy	961.04959472	Eh
Virial Ratio	2.00452693
Dispersion correction	-0.026518339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.67788	-8.48470	0.19317
y	-3.19702	3.61892	0.42190
z	3.24802	-1.93400	1.31402
μ [Debye]			3.54212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40019521	Eh
Final Single Point Energy	-965.42671354
Nuclear Repulsion	1883.53488718	Eh
Dispersion correction	-0.026518339	Eh

Report data

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