Allethrin_CONF185_gas

Title:	Allethrin_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453255
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_CONF185_gas
O	0.311633	-0.358966	0.474684
O	-1.002977	0.500284	2.064539
O	3.699542	2.751834	0.130345
C	-3.027157	-1.612767	0.846825
C	-3.388216	-0.222628	0.449353
C	-1.968706	-0.706041	0.236924
C	-2.978667	-1.963505	2.313945
C	-3.468329	-2.763529	-0.026130
C	-4.255933	0.080098	-0.717844
C	-0.877657	-0.121463	1.041709
C	-4.143972	1.164668	-1.486025
C	1.465087	0.147115	1.144812
C	-5.075599	1.412232	-2.632883
C	-3.097252	2.215865	-1.276487
C	1.695114	1.641742	0.945867
C	2.665966	-0.521331	0.528290
C	3.583999	0.365618	0.124372
C	3.093205	1.737334	0.360904
C	2.735088	-2.002414	0.454533
C	4.910113	0.099647	-0.515845
C	4.759404	-0.234372	-1.970325
C	5.176885	-1.359150	-2.534721
H	-3.481003	0.466543	1.285528
H	-1.691070	-0.952843	-0.781569
H	-2.694267	-1.121674	2.941201
H	-3.962621	-2.304236	2.642083
H	-2.272748	-2.775916	2.498491
H	-2.802973	-3.618787	0.102196
H	-4.475557	-3.087051	0.244778
H	-3.476287	-2.506106	-1.085060
H	-5.053795	-0.624461	-0.933959
H	1.400453	-0.106098	2.208334
H	-5.617587	2.352082	-2.502111
H	-4.524968	1.499779	-3.572842
H	-5.809634	0.615454	-2.745975
H	-2.448465	2.295896	-2.152549
H	-3.559150	3.197302	-1.144424
H	-2.468796	2.027158	-0.408826
H	1.615273	2.215780	1.868542
H	0.979382	2.071387	0.241835
H	2.500199	-2.450070	1.422559
H	3.714597	-2.353419	0.137905
H	1.999397	-2.383476	-0.255650
H	5.528894	0.995122	-0.411035
H	5.432166	-0.710060	-0.000340
H	4.262158	0.515224	-2.578056
H	5.042071	-1.547307	-3.590923
H	5.679403	-2.132153	-1.965219

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	1.338781
O1	C12	1.426761
O2	C10	1.203518
O3	C18	1.204165
C4	C5	1.490246
C4	C7	1.509241
C4	C8	1.510277
C4	C6	1.521332
C5	H23	1.087545
C5	C9	1.485572
C5	C6	1.514537
C6	H24	1.084122
C6	C10	1.476414
C7	H25	1.087664
C7	H27	1.091966
C7	H26	1.091759
C8	H29	1.092047
C8	H28	1.091161
C8	H30	1.089799
C9	C11	1.333765
C9	H31	1.086137
C11	C14	1.498180
C11	C13	1.498166
C12	H32	1.095159
C12	C15	1.525255
C12	C16	1.506330
C13	H34	1.092878
C13	H33	1.092781
C13	H35	1.089244
C14	H38	1.087843
C14	H37	1.092707
C14	H36	1.093076
C15	H40	1.092029
C15	H39	1.089598
C15	C18	1.518545
C16	C19	1.484528
C16	C17	1.338885
C17	C20	1.496395
C17	C18	1.475951
C19	H42	1.087610
C19	H41	1.092082
C19	H43	1.091242
C20	H44	1.093504
C20	H45	1.092662
C20	C21	1.499931
C21	C22	1.325880
C21	H46	1.085580
C22	H47	1.081268
C22	H48	1.083693

Total SCF energy

	Value	Units
Total Energy	-965.40638374	Eh
Nuclear Repulsion	1796.51691937	Eh
Electronic Energy	-2761.92330311	Eh
One Electron Energy	-4879.05248017	Eh
Two Electron Energy	2117.12917706	Eh
Potential Energy	-1926.45273297	Eh
Kinetic Energy	961.04634922	Eh
Virial Ratio	2.00453676
Dispersion correction	-0.022645836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57861	14.91001	-0.66861
y	-10.06116	8.56644	-1.49472
z	-8.09112	7.73407	-0.35706
μ [Debye]			4.25986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40638374	Eh
Final Single Point Energy	-965.42902958
Nuclear Repulsion	1796.51691937	Eh
Dispersion correction	-0.022645836	Eh

Report data

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