Phenothrin_RR_CONF256_gas

Title:	Phenothrin_RR_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461562
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF256_gas
O	0.307286	-2.288280	0.981960
O	0.160971	-3.280973	-1.013997
O	2.716513	2.216412	-0.015625
C	-2.726231	-2.061941	0.988691
C	-2.163154	-0.829076	0.359449
C	-1.755553	-2.191730	-0.169130
C	-4.149421	-2.451183	0.660206
C	-2.339092	-2.420066	2.403054
C	-2.999700	0.090087	-0.452721
C	-0.352514	-2.658168	-0.123784
C	-2.741503	0.536782	-1.683954
C	-3.676798	1.489624	-2.367503
C	-1.534920	0.158156	-2.488771
C	1.720721	-2.480673	0.984192
C	2.399114	-1.435555	0.144348
C	2.229129	-0.094584	0.473026
C	3.167719	-1.783931	-0.956625
C	2.817602	0.889622	-0.306902
C	3.774943	-0.793743	-1.715174
C	3.597061	0.542945	-1.403413
C	1.560527	2.737083	0.487557
C	1.685587	3.743496	1.434887
C	0.303709	2.341719	0.044414
C	0.549387	4.361876	1.932661
C	-0.824683	2.962770	0.557460
C	-0.709650	3.973853	1.500250
H	-1.402458	-0.333263	0.958739
H	-2.218685	-2.479025	-1.106130
H	-4.290617	-3.525656	0.787844
H	-4.426002	-2.197825	-0.362872
H	-4.850925	-1.945785	1.326706
H	-2.321212	-3.502493	2.542109
H	-3.079754	-2.014647	3.094857
H	-1.369556	-2.027404	2.693708
H	-3.901524	0.450032	0.036953
H	-3.169556	2.425224	-2.615686
H	-4.543262	1.729784	-1.752435
H	-4.039220	1.073879	-3.310822
H	-0.828259	-0.467971	-1.950908
H	-1.003758	1.053249	-2.821789
H	-1.827981	-0.376293	-3.396011
H	1.981571	-3.485642	0.648490
H	2.010922	-2.386300	2.030813
H	1.634245	0.179195	1.336410
H	3.279419	-2.825040	-1.228636
H	4.376384	-1.064073	-2.572682
H	4.056277	1.320861	-1.998909
H	2.671088	4.039767	1.769298
H	0.198295	1.559250	-0.695708
H	0.652456	5.148093	2.668793
H	-1.797987	2.645253	0.206923
H	-1.594425	4.456194	1.892615

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	C14	1.426471
O1	C10	1.339710
O2	C10	1.201679
O3	C21	1.364036
O3	C18	1.362143
C4	C8	1.509488
C4	C5	1.494308
C4	C7	1.511582
C4	C6	1.516447
C5	C6	1.517353
C5	C9	1.484685
C5	H27	1.087951
C6	H28	1.083974
C6	C10	1.479236
C7	H29	1.091201
C7	H30	1.089668
C7	H31	1.091676
C8	H34	1.085663
C8	H32	1.091469
C8	H33	1.091575
C9	C11	1.334967
C9	H35	1.087487
C11	C13	1.498977
C11	C12	1.499975
C12	H36	1.092811
C12	H37	1.089378
C12	H38	1.092723
C13	H41	1.092980
C13	H40	1.092806
C13	H39	1.086601
C14	C15	1.502607
C14	H42	1.091193
C14	H43	1.090201
C15	C16	1.391089
C15	C17	1.387177
C16	H44	1.083639
C16	C18	1.386813
C17	H45	1.081839
C17	C19	1.387296
C18	C20	1.389272
C19	H46	1.081725
C19	C20	1.384042
C20	H47	1.081965
C21	C22	1.387783
C21	C23	1.390065
C22	H48	1.082044
C22	C24	1.386046
C23	C25	1.386430
C23	H49	1.082197
C24	H50	1.081966
C24	C26	1.386620
C25	C26	1.387218
C25	H51	1.082134
C26	H52	1.081402

Total SCF energy

	Value	Units
Total Energy	-1117.84348344	Eh
Nuclear Repulsion	2367.30679510	Eh
Electronic Energy	-3485.15027854	Eh
One Electron Energy	-6223.11527145	Eh
Two Electron Energy	2737.96499291	Eh
Potential Energy	-2230.70928657	Eh
Kinetic Energy	1112.86580313	Eh
Virial Ratio	2.00447285
Dispersion correction	-0.029511094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.08579	23.56343	-0.52235
y	-2.39833	2.73970	0.34137
z	-1.77875	2.22127	0.44252
μ [Debye]			1.94445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84348344	Eh
Final Single Point Energy	-1117.87299453
Nuclear Repulsion	2367.3067951	Eh
Dispersion correction	-0.029511094	Eh

Report data

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