Allethrin_CONF281_gas

Title:	Allethrin_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453275
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_CONF281_gas
O	0.156168	-0.337864	0.705931
O	-0.143583	-2.489302	1.259788
O	3.790661	2.398835	0.740170
C	-2.847757	-0.083016	1.351155
C	-2.582139	-0.052126	-0.124205
C	-2.037948	-1.192262	0.699414
C	-2.195151	0.947749	2.240380
C	-4.223863	-0.480684	1.826994
C	-3.640828	-0.320234	-1.132096
C	-0.593876	-1.425896	0.926054
C	-4.512980	0.587748	-1.571332
C	1.567474	-0.404898	0.918458
C	-5.531209	0.253921	-2.618486
C	-4.541350	2.000741	-1.073995
C	2.068304	0.889349	1.547929
C	2.281751	-0.494717	-0.408000
C	3.158459	0.503946	-0.578184
C	3.119078	1.412425	0.583658
C	1.992894	-1.611743	-1.343075
C	4.072624	0.738593	-1.732126
C	5.303183	-0.123254	-1.756728
C	5.626116	-1.074483	-0.892284
H	-1.836710	0.677374	-0.427921
H	-2.569432	-2.134458	0.617432
H	-2.872971	1.792903	2.376382
H	-1.984886	0.538326	3.230272
H	-1.266550	1.338473	1.832595
H	-4.673058	-1.253970	1.205850
H	-4.182842	-0.853075	2.852028
H	-4.896318	0.379496	1.810860
H	-3.683901	-1.323723	-1.545646
H	1.799240	-1.279425	1.531349
H	-6.544486	0.444978	-2.256921
H	-5.396517	0.874018	-3.508257
H	-5.475381	-0.789269	-2.926699
H	-4.325749	2.701774	-1.884484
H	-5.534565	2.259164	-0.698888
H	-3.825159	2.183952	-0.275265
H	2.500872	0.743215	2.538346
H	1.268622	1.624310	1.653956
H	0.985455	-1.519247	-1.755391
H	2.029237	-2.570826	-0.824020
H	2.697763	-1.643178	-2.171211
H	3.532416	0.602083	-2.674739
H	4.386216	1.786446	-1.724864
H	5.980179	0.084758	-2.579523
H	6.544591	-1.634555	-1.000189
H	5.000558	-1.328162	-0.046306

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	1.339714
O1	C12	1.428792
O2	C10	1.202071
O3	C18	1.203547
C4	C6	1.520192
C4	C8	1.509381
C4	C5	1.499398
C4	C7	1.509666
C5	C6	1.508112
C5	C9	1.486119
C5	H23	1.086314
C6	C10	1.480302
C6	H24	1.084864
C7	H27	1.086855
C7	H26	1.091661
C7	H25	1.091889
C8	H29	1.091354
C8	H30	1.091955
C8	H28	1.088838
C9	H31	1.086218
C9	C11	1.333420
C11	C14	1.498232
C11	C13	1.498253
C12	H32	1.092771
C12	C16	1.509222
C12	C15	1.523857
C13	H33	1.092686
C13	H35	1.089200
C13	H34	1.092865
C14	H36	1.093080
C14	H37	1.092686
C14	H38	1.088331
C15	H39	1.090594
C15	H40	1.091284
C15	C18	1.519063
C16	C19	1.485110
C16	C17	1.339742
C17	C18	1.475385
C17	C20	1.490751
C19	H42	1.091137
C19	H43	1.087951
C19	H41	1.092471
C20	H45	1.093795
C20	H44	1.094979
C20	C21	1.502551
C21	H46	1.085626
C21	C22	1.325287
C22	H47	1.081166
C22	H48	1.082291

Total SCF energy

	Value	Units
Total Energy	-965.40216781	Eh
Nuclear Repulsion	1813.58023885	Eh
Electronic Energy	-2778.98240666	Eh
One Electron Energy	-4913.01316300	Eh
Two Electron Energy	2134.03075634	Eh
Potential Energy	-1926.44739341	Eh
Kinetic Energy	961.04522560	Eh
Virial Ratio	2.00453355
Dispersion correction	-0.024183747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.58908	19.36243	-1.22665
y	1.93597	-2.05240	-0.11643
z	-6.11235	5.45152	-0.66083
μ [Debye]			3.55390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40216781	Eh
Final Single Point Energy	-965.42635156
Nuclear Repulsion	1813.58023885	Eh
Dispersion correction	-0.024183747	Eh

Report data

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