Allethrin_RR_CONF142_gas

Title:	Allethrin_RR_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453473
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_RR_CONF142_gas
O	0.101964	-0.906865	0.119554
O	0.785227	-2.866761	0.944367
O	-4.256636	-0.545395	1.570857
C	2.563769	0.155715	1.696950
C	2.731877	0.233721	0.206992
C	2.336333	-1.080224	0.847843
C	3.780976	0.127795	2.590873
C	1.401151	0.888895	2.322640
C	4.043614	0.357622	-0.454550
C	1.017162	-1.724054	0.654917
C	4.351197	1.163927	-1.473682
C	-1.212426	-1.426390	-0.076337
C	5.731764	1.168904	-2.060039
C	3.399626	2.119649	-2.128147
C	-2.055232	-1.466489	1.189013
C	-1.928353	-0.474448	-0.993791
C	-3.106959	-0.055839	-0.490474
C	-3.296008	-0.657811	0.853953
C	-1.305872	-0.133249	-2.299386
C	-4.051275	0.830703	-1.148220
C	-5.201649	1.287650	-0.646263
C	-6.117662	2.199441	-1.387554
H	1.917018	0.745061	-0.290578
H	3.119320	-1.825866	0.934194
H	4.156280	1.138805	2.758657
H	3.528391	-0.300463	3.562218
H	4.599051	-0.461768	2.179718
H	1.055035	0.376730	3.222996
H	1.716615	1.891091	2.618047
H	0.553468	1.000369	1.650782
H	4.831563	-0.286518	-0.075361
H	-1.138885	-2.416097	-0.539171
H	5.709262	0.898814	-3.118916
H	6.181100	2.163564	-2.002948
H	6.397016	0.471526	-1.552484
H	2.396394	2.100317	-1.708125
H	3.768859	3.144803	-2.043162
H	3.316091	1.908764	-3.197276
H	-1.541629	-0.997327	2.031299
H	-2.319351	-2.476251	1.501403
H	-1.007189	-1.038906	-2.831610
H	-0.396708	0.452824	-2.150865
H	-1.966865	0.435806	-2.948481
H	-3.777325	1.150863	-2.149473
H	-5.510265	0.994793	0.348580
H	-6.266801	3.133061	-0.840679
H	-5.740865	2.445936	-2.380160
H	-7.105746	1.748843	-1.503123

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	1.338656
O1	C12	1.426850
O2	C10	1.201397
O3	C18	1.203908
C4	C7	1.510454
C4	C5	1.501439
C4	C6	1.516659
C4	C8	1.510206
C5	H23	1.083070
C5	C9	1.474328
C5	C6	1.514462
C6	C10	1.480523
C6	H24	1.084669
C7	H26	1.091199
C7	H27	1.088981
C7	H25	1.091396
C8	H29	1.091412
C8	H28	1.092131
C8	H30	1.087376
C9	H31	1.086077
C9	C11	1.335427
C11	C13	1.499935
C11	C14	1.499072
C12	H32	1.095054
C12	C16	1.503485
C12	C15	1.520868
C13	H34	1.092937
C13	H33	1.093012
C13	H35	1.089270
C14	H37	1.092930
C14	H38	1.092926
C14	H36	1.087781
C15	C18	1.518470
C15	H39	1.092404
C15	H40	1.089480
C16	C17	1.348211
C16	C19	1.486095
C17	C20	1.452694
C17	C18	1.485124
C19	H41	1.092103
C19	H42	1.091842
C19	H43	1.087226
C20	C21	1.335710
C20	H44	1.086305
C21	C22	1.489951
C21	H45	1.081999
C22	H46	1.092228
C22	H47	1.089955
C22	H48	1.092110

Total SCF energy

	Value	Units
Total Energy	-965.41227981	Eh
Nuclear Repulsion	1797.64045664	Eh
Electronic Energy	-2763.05273645	Eh
One Electron Energy	-4881.17979303	Eh
Two Electron Energy	2118.12705658	Eh
Potential Energy	-1926.45893965	Eh
Kinetic Energy	961.04665985	Eh
Virial Ratio	2.00454257
Dispersion correction	-0.022108991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42847	-14.45917	0.96930
y	16.15702	-15.09011	1.06691
z	-7.95750	6.84714	-1.11036
μ [Debye]			4.62491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41227981	Eh
Final Single Point Energy	-965.4343888
Nuclear Repulsion	1797.64045664	Eh
Dispersion correction	-0.022108991	Eh

Report data

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