Phenothrin_RR_CONF257_gas

Title:	Phenothrin_RR_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417617
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_CONF257_gas
O	0.268251	-2.362923	0.827073
O	0.175608	-3.210219	-1.237206
O	2.721321	2.191727	0.232853
C	-2.771597	-2.117799	0.744400
C	-2.172720	-0.842253	0.245978
C	-1.755196	-2.159956	-0.379501
C	-4.182552	-2.459430	0.322845
C	-2.450454	-2.600178	2.137911
C	-2.970051	0.146436	-0.522924
C	-0.360050	-2.645860	-0.321111
C	-2.659677	0.681960	-1.705755
C	-3.566335	1.684609	-2.355644
C	-1.421077	0.357619	-2.485224
C	1.681314	-2.559940	0.848239
C	2.377024	-1.458096	0.100043
C	2.212989	-0.145912	0.531643
C	3.151538	-1.724500	-1.019257
C	2.815557	0.891821	-0.162905
C	3.773046	-0.682522	-1.691774
C	3.602326	0.626628	-1.276357
C	1.558371	2.687645	0.745167
C	0.306646	2.330344	0.256315
C	1.673352	3.633104	1.755093
C	-0.826383	2.928222	0.787042
C	0.532977	4.229815	2.269326
C	-0.721396	3.878986	1.791989
H	-1.433416	-0.405044	0.914367
H	-2.182239	-2.363290	-1.354852
H	-4.407167	-2.120211	-0.688200
H	-4.909379	-1.999224	0.995573
H	-4.339500	-3.538785	0.356064
H	-1.473267	-2.282222	2.489106
H	-2.490056	-3.689789	2.192602
H	-3.194271	-2.211335	2.836229
H	-3.890889	0.473181	-0.045646
H	-4.462409	1.873146	-1.765370
H	-3.881497	1.343692	-3.344989
H	-3.053236	2.637899	-2.504749
H	-0.894582	1.274737	-2.760573
H	-1.673680	-0.142250	-3.423893
H	-0.721721	-0.279896	-1.950520
H	1.947869	-3.538739	0.447552
H	1.948294	-2.541097	1.905239
H	1.611463	0.063282	1.408342
H	3.256576	-2.741791	-1.371620
H	4.379239	-0.889031	-2.563293
H	4.073016	1.445411	-1.803988
H	0.207588	1.597543	-0.533842
H	2.655056	3.899963	2.124346
H	-1.795700	2.641576	0.399685
H	0.628742	4.968803	3.054017
H	-1.609568	4.344298	2.197373

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	1.426888
O1	C10	1.339083
O2	C10	1.201940
O3	C21	1.364131
O3	C18	1.362079
C4	C8	1.509204
C4	C7	1.511693
C4	C5	1.494689
C4	C6	1.515916
C5	C6	1.517199
C5	H27	1.088332
C5	C9	1.484740
C6	H28	1.083983
C6	C10	1.478494
C7	H29	1.089832
C7	H31	1.091212
C7	H30	1.092076
C8	H32	1.085969
C8	H34	1.091838
C8	H33	1.091701
C9	C11	1.334993
C9	H35	1.087428
C11	C13	1.498966
C11	C12	1.499896
C12	H38	1.092824
C12	H36	1.089458
C12	H37	1.092866
C13	H41	1.086937
C13	H40	1.093058
C13	H39	1.092758
C14	C15	1.502621
C14	H42	1.090710
C14	H43	1.090359
C15	C16	1.391047
C15	C17	1.386966
C16	H44	1.083604
C16	C18	1.386497
C17	H45	1.081699
C17	C19	1.387180
C18	C20	1.388923
C19	H46	1.081509
C19	C20	1.384049
C20	H47	1.081827
C21	C23	1.388187
C21	C22	1.390488
C22	H48	1.082200
C22	C24	1.386681
C23	H49	1.082268
C23	C25	1.385985
C24	H50	1.082491
C24	C26	1.387405
C25	H51	1.082134
C25	C26	1.387221
C26	H52	1.081527

Total SCF energy

	Value	Units
Total Energy	-1117.84339895	Eh
Nuclear Repulsion	2368.51847587	Eh
Electronic Energy	-3486.36187482	Eh
One Electron Energy	-6225.54028971	Eh
Two Electron Energy	2739.17841489	Eh
Potential Energy	-2230.70743065	Eh
Kinetic Energy	1112.86403170	Eh
Virial Ratio	2.00447437
Dispersion correction	-0.029589041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.97374	23.44411	-0.52964
y	-2.08920	2.39968	0.31049
z	-2.74268	3.17693	0.43424
μ [Debye]			1.91140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84339895	Eh
Final Single Point Energy	-1117.87298799
Nuclear Repulsion	2368.51847587	Eh
Dispersion correction	-0.029589041	Eh

Report data

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