Phenothrin_RR_CONF453_gas

Title:	Phenothrin_RR_CONF453_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417567
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF453_gas
O	-0.493931	-0.317453	1.280496
O	-0.786411	-2.535012	1.149073
O	4.291432	1.683475	-0.630502
C	-2.702889	-1.718495	-1.190342
C	-3.501281	-2.053658	0.034556
C	-2.365216	-1.056116	0.132720
C	-3.296718	-0.819033	-2.248660
C	-1.800767	-2.782043	-1.769293
C	-4.888321	-1.596586	0.236511
C	-1.150179	-1.415520	0.895072
C	-5.911820	-2.314676	0.705152
C	-7.272255	-1.700627	0.857562
C	-5.832936	-3.754064	1.114748
C	0.740012	-0.484584	1.983896
C	1.899274	-0.554925	1.031102
C	2.531516	0.621558	0.643302
C	2.334650	-1.773606	0.522934
C	3.590973	0.578510	-0.253057
C	3.393880	-1.805196	-0.371272
C	4.022452	-0.637048	-0.767434
C	3.699551	2.913884	-0.614839
C	2.511253	3.157696	-1.292446
C	4.354250	3.938480	0.051061
C	1.982706	4.438561	-1.295841
C	3.820102	5.218439	0.031054
C	2.632867	5.473385	-0.637772
H	-3.256072	-3.020487	0.459504
H	-2.644017	-0.010531	0.204767
H	-2.506316	-0.379927	-2.859676
H	-3.881297	0.001414	-1.834893
H	-3.952231	-1.388130	-2.910181
H	-1.434755	-3.480307	-1.021501
H	-0.935288	-2.334183	-2.261873
H	-2.348188	-3.353832	-2.520967
H	-5.087932	-0.560649	-0.021377
H	-7.290445	-0.657137	0.545306
H	-7.610010	-1.745469	1.896131
H	-8.015914	-2.240427	0.265717
H	-6.522321	-4.359303	0.520787
H	-6.135602	-3.874546	2.157812
H	-4.841599	-4.187729	1.007713
H	0.702548	-1.367090	2.623541
H	0.822367	0.395678	2.621313
H	2.197828	1.568192	1.051344
H	1.843812	-2.689524	0.821366
H	3.734912	-2.752253	-0.768052
H	4.851199	-0.657632	-1.462897
H	2.006358	2.354481	-1.813946
H	5.279343	3.729950	0.572224
H	1.058153	4.629287	-1.824519
H	4.334696	6.017802	0.547686
H	2.217498	6.471879	-0.649717

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	1.430147
O1	C10	1.336026
O2	C10	1.204203
O3	C21	1.365458
O3	C18	1.361637
C4	C6	1.517650
C4	C7	1.510530
C4	C8	1.510014
C4	C5	1.500046
C5	H27	1.084189
C5	C6	1.515048
C5	C9	1.474307
C6	H28	1.084513
C6	C10	1.478738
C7	H29	1.091279
C7	H31	1.091411
C7	H30	1.089068
C8	H33	1.091910
C8	H32	1.086614
C8	H34	1.091616
C9	H35	1.086055
C9	C11	1.335226
C11	C13	1.498609
C11	C12	1.500356
C12	H37	1.093030
C12	H36	1.089360
C12	H38	1.093020
C13	H41	1.087323
C13	H40	1.092751
C13	H39	1.092866
C14	H43	1.089928
C14	H42	1.090581
C14	C15	1.502216
C15	C16	1.390766
C15	C17	1.390313
C16	H44	1.083495
C16	C18	1.388439
C17	C19	1.386568
C17	H45	1.081152
C18	C20	1.388646
C19	H46	1.081968
C19	C20	1.384419
C20	H47	1.082088
C21	C23	1.386308
C21	C22	1.389477
C22	C24	1.385637
C22	H48	1.082606
C23	H49	1.082078
C23	C25	1.387087
C24	H50	1.081977
C24	C26	1.388029
C25	H51	1.081987
C25	C26	1.386309
C26	H52	1.081510

Total SCF energy

	Value	Units
Total Energy	-1117.84863543	Eh
Nuclear Repulsion	2181.01609125	Eh
Electronic Energy	-3298.86472668	Eh
One Electron Energy	-5850.71361485	Eh
Two Electron Energy	2551.84888816	Eh
Potential Energy	-2230.70112198	Eh
Kinetic Energy	1112.85248655	Eh
Virial Ratio	2.00448950
Dispersion correction	-0.022860328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.77275	34.23990	-0.53284
y	-12.33835	12.90522	0.56687
z	-4.17631	4.03180	-0.14450
μ [Debye]			2.01130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84863543	Eh
Final Single Point Energy	-1117.87149576
Nuclear Repulsion	2181.01609125	Eh
Dispersion correction	-0.022860328	Eh

Report data

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