Phenothrin_RR_CONF498_gas

Title:	Phenothrin_RR_CONF498_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417559
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_CONF498_gas
O	-0.119446	-1.639859	-1.823960
O	-1.063922	0.117847	-0.812218
O	3.067686	1.774111	1.452486
C	-2.551218	-2.202493	0.712988
C	-3.468090	-1.519883	-0.257517
C	-2.132601	-2.019776	-0.737424
C	-2.869664	-3.618076	1.127758
C	-1.903309	-1.391217	1.808144
C	-4.714212	-2.157555	-0.754193
C	-1.081120	-1.048233	-1.106406
C	-5.898582	-2.087046	-0.145283
C	-7.117578	-2.733396	-0.728879
C	-6.113125	-1.361453	1.147922
C	1.014616	-0.843714	-2.167016
C	1.957275	-0.703729	-1.005096
C	2.082976	0.507835	-0.341120
C	2.686375	-1.807155	-0.570707
C	2.948109	0.616959	0.740964
C	3.534215	-1.692756	0.517488
C	3.676077	-0.479819	1.174960
C	3.167505	2.966609	0.798030
C	3.921406	3.118500	-0.359880
C	2.527078	4.057770	1.367885
C	4.024659	4.371805	-0.943421
C	2.647591	5.306479	0.778815
C	3.391476	5.470045	-0.380316
H	-3.510727	-0.439421	-0.146430
H	-2.131006	-2.930302	-1.327676
H	-1.969687	-4.127903	1.475614
H	-3.297844	-4.205976	0.316945
H	-3.592838	-3.620789	1.945887
H	-0.941706	-1.820430	2.095963
H	-2.542718	-1.396105	2.693553
H	-1.733295	-0.354957	1.526571
H	-4.648002	-2.705527	-1.689915
H	-6.899673	-3.252487	-1.661499
H	-7.895786	-1.993128	-0.931946
H	-7.550784	-3.456465	-0.033208
H	-6.534614	-2.031305	1.902007
H	-6.831342	-0.546623	1.022790
H	-5.195642	-0.939362	1.553992
H	0.704712	0.133417	-2.541849
H	1.492433	-1.383773	-2.984656
H	1.490466	1.358024	-0.655010
H	2.586981	-2.756126	-1.082887
H	4.101781	-2.550213	0.854022
H	4.341539	-0.379107	2.022185
H	4.427512	2.269501	-0.801281
H	1.943380	3.921609	2.268724
H	4.612639	4.488521	-1.844349
H	2.146754	6.154838	1.226314
H	3.478859	6.444912	-0.840323

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	1.427456
O1	C10	1.337805
O2	C10	1.202741
O3	C21	1.363938
O3	C18	1.363658
C4	C6	1.520632
C4	C7	1.509078
C4	C5	1.499497
C4	C8	1.509080
C5	C6	1.504571
C5	H27	1.086994
C5	C9	1.485306
C6	C10	1.478396
C6	H28	1.085107
C7	H29	1.091277
C7	H31	1.091935
C7	H30	1.089212
C8	H34	1.087209
C8	H32	1.091670
C8	H33	1.092162
C9	H35	1.086385
C9	C11	1.333595
C11	C12	1.498100
C11	C13	1.498297
C12	H38	1.092911
C12	H36	1.089366
C12	H37	1.093088
C13	H41	1.088498
C13	H40	1.093363
C13	H39	1.093160
C14	C15	1.502751
C14	H42	1.091478
C14	H43	1.090187
C15	C16	1.387282
C15	C17	1.392059
C16	H44	1.082782
C16	C18	1.389701
C17	H45	1.082937
C17	C19	1.384228
C18	C20	1.386078
C19	C20	1.386943
C19	H46	1.081951
C20	H47	1.082023
C21	C23	1.387629
C21	C22	1.390034
C22	C24	1.386346
C22	H48	1.082487
C23	C25	1.385930
C23	H49	1.082014
C24	H50	1.082134
C24	C26	1.387133
C25	H51	1.082038
C25	C26	1.386976
C26	H52	1.081484

Total SCF energy

	Value	Units
Total Energy	-1117.84720875	Eh
Nuclear Repulsion	2202.63170492	Eh
Electronic Energy	-3320.47891367	Eh
One Electron Energy	-5894.24111923	Eh
Two Electron Energy	2573.76220557	Eh
Potential Energy	-2230.70908559	Eh
Kinetic Energy	1112.86187684	Eh
Virial Ratio	2.00447974
Dispersion correction	-0.024191088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.31166	31.16130	-0.15037
y	-14.89507	14.33242	-0.56264
z	4.52250	-4.73791	-0.21541
μ [Debye]			1.57834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84720875	Eh
Final Single Point Energy	-1117.87139984
Nuclear Repulsion	2202.63170492	Eh
Dispersion correction	-0.024191088	Eh

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