Allethrin_RR_CONF79_gas

Title:	Allethrin_RR_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453492
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_CONF79_gas
O	-0.343597	-0.640368	0.153994
O	0.634540	0.137592	-1.708608
O	-4.474959	-2.570950	0.722779
C	2.729170	1.232026	0.353484
C	3.253968	-0.007540	-0.302442
C	1.882365	-0.030865	0.324804
C	3.275971	1.614575	1.707092
C	2.371996	2.422083	-0.503014
C	4.341136	-0.828747	0.290532
C	0.691982	-0.152207	-0.542366
C	5.643927	-0.613280	0.104824
C	-1.575966	-0.889208	-0.520967
C	6.679273	-1.509367	0.713542
C	6.178018	0.516971	-0.720680
C	-2.196821	-2.183910	-0.015798
C	-2.592777	0.183193	-0.208392
C	-3.760556	-0.344594	0.202396
C	-3.618572	-1.810327	0.354488
C	-2.248522	1.615233	-0.396933
C	-5.025380	0.304426	0.518710
C	-5.552704	1.335816	-0.140717
C	-6.863093	1.966908	0.187268
H	3.230968	0.020343	-1.388804
H	1.793920	-0.538925	1.279226
H	3.507494	0.747642	2.324599
H	4.198241	2.188220	1.595894
H	2.560982	2.234821	2.250555
H	2.039465	2.145283	-1.500245
H	1.583082	3.016876	-0.037178
H	3.245233	3.068943	-0.609520
H	4.040180	-1.673826	0.902916
H	-1.396787	-0.917239	-1.599249
H	6.233143	-2.311401	1.300224
H	7.306115	-1.966245	-0.056155
H	7.350182	-0.946984	1.367691
H	6.870957	1.128089	-0.137250
H	6.744428	0.139202	-1.575614
H	5.395287	1.171165	-1.099974
H	-1.674290	-2.549461	0.870171
H	-2.188349	-2.988633	-0.751362
H	-1.285458	1.849280	0.059137
H	-2.998315	2.270492	0.041263
H	-2.156116	1.858919	-1.458138
H	-5.591429	-0.145300	1.328804
H	-5.025711	1.743787	-0.998023
H	-7.549972	1.907194	-0.659384
H	-7.339625	1.488850	1.042127
H	-6.743353	3.027815	0.417437

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	1.340016
O1	C12	1.426964
O2	C10	1.203081
O3	C18	1.203156
C4	C7	1.509169
C4	C8	1.509105
C4	C6	1.520788
C4	C5	1.497390
C5	C6	1.508402
C5	C9	1.485912
C5	H23	1.086963
C6	H24	1.084836
C6	C10	1.477741
C7	H26	1.091795
C7	H25	1.089262
C7	H27	1.091452
C8	H29	1.092322
C8	H30	1.091931
C8	H28	1.087044
C9	C11	1.333483
C9	H31	1.086162
C11	C13	1.498483
C11	C14	1.498058
C12	C16	1.510514
C12	H32	1.093427
C12	C15	1.522140
C13	H33	1.089260
C13	H35	1.092842
C13	H34	1.092750
C14	H37	1.092905
C14	H36	1.092712
C14	H38	1.088348
C15	H40	1.090278
C15	C18	1.515933
C15	H39	1.091608
C16	C19	1.484856
C16	C17	1.345739
C17	C18	1.480427
C17	C20	1.456386
C19	H42	1.087920
C19	H43	1.092739
C19	H41	1.090995
C20	C21	1.332922
C20	H44	1.085780
C21	H45	1.085880
C21	C22	1.490963
C22	H48	1.092172
C22	H47	1.089223
C22	H46	1.091874

Total SCF energy

	Value	Units
Total Energy	-965.41218924	Eh
Nuclear Repulsion	1761.67777400	Eh
Electronic Energy	-2727.08996325	Eh
One Electron Energy	-4809.44722310	Eh
Two Electron Energy	2082.35725985	Eh
Potential Energy	-1926.46072568	Eh
Kinetic Energy	961.04853644	Eh
Virial Ratio	2.00454051
Dispersion correction	-0.022180969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81691	-19.69674	1.12017
y	14.87112	-13.72232	1.14880
z	2.19100	-2.07365	0.11735
μ [Debye]			4.08929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41218924	Eh
Final Single Point Energy	-965.43437021
Nuclear Repulsion	1761.677774	Eh
Dispersion correction	-0.022180969	Eh

Report data

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