Phenothrin_RR_CONF87_gas

Title:	Phenothrin_RR_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410692
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_CONF87_gas
O	0.440167	-2.585731	-0.418380
O	-0.118585	-1.729496	1.574648
O	2.966102	2.038041	0.531594
C	-3.048776	-2.060923	0.649049
C	-2.589739	-0.702775	0.231692
C	-1.764343	-1.917658	-0.147418
C	-4.192593	-2.692197	-0.110882
C	-3.035577	-2.434246	2.111246
C	-3.336269	0.087379	-0.778708
C	-0.423840	-2.060939	0.458020
C	-2.878802	0.600730	-1.922462
C	-3.783949	1.383419	-2.827190
C	-1.470488	0.463535	-2.416079
C	1.812455	-2.698763	-0.027686
C	2.589085	-1.475856	-0.429406
C	2.436997	-0.289727	0.280511
C	3.443484	-1.511309	-1.525385
C	3.102132	0.855320	-0.133261
C	4.137324	-0.372064	-1.905397
C	3.961736	0.819827	-1.221961
C	1.722177	2.425456	0.943896
C	0.589732	2.222323	0.164192
C	1.625116	3.073980	2.165833
C	-0.643480	2.656091	0.623672
C	0.387202	3.515674	2.608109
C	-0.752090	3.302647	1.846624
H	-2.148897	-0.115488	1.035448
H	-1.826297	-2.238197	-1.180933
H	-4.135513	-3.780488	-0.054638
H	-4.198758	-2.410763	-1.163850
H	-5.151034	-2.390494	0.316462
H	-2.903443	-3.510296	2.238613
H	-3.994519	-2.167344	2.559887
H	-2.252387	-1.931905	2.671174
H	-4.376595	0.277741	-0.525348
H	-4.794779	1.463061	-2.429319
H	-3.847357	0.919035	-3.814533
H	-3.403012	2.395441	-2.984609
H	-1.049426	1.448384	-2.634641
H	-1.440446	-0.094250	-3.355692
H	-0.809107	-0.033366	-1.711323
H	2.188975	-3.576654	-0.552297
H	1.891414	-2.882002	1.044675
H	1.795331	-0.257228	1.151274
H	3.568832	-2.430811	-2.083506
H	4.808038	-0.406401	-2.753602
H	4.482524	1.718772	-1.524199
H	0.666557	1.726247	-0.794162
H	2.515207	3.227591	2.761571
H	-1.523958	2.482743	0.017253
H	0.314728	4.020528	3.562397
H	-1.716898	3.638296	2.201841

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	1.431290
O1	C10	1.337906
O2	C10	1.204115
O3	C18	1.363585
O3	C21	1.366540
C4	C8	1.509160
C4	C5	1.493140
C4	C7	1.511396
C4	C6	1.518108
C5	C6	1.516886
C5	H27	1.088702
C5	C9	1.484102
C6	H28	1.083853
C6	C10	1.477847
C7	H31	1.091905
C7	H30	1.089947
C7	H29	1.091237
C8	H32	1.091588
C8	H33	1.091827
C8	H34	1.085934
C9	C11	1.334533
C9	H35	1.087523
C11	C13	1.498609
C11	C12	1.500142
C12	H38	1.092741
C12	H36	1.089230
C12	H37	1.092941
C13	H40	1.093114
C13	H39	1.093156
C13	H41	1.086746
C14	H43	1.090765
C14	H42	1.089806
C14	C15	1.503341
C15	C17	1.390117
C15	C16	1.390689
C16	H44	1.082137
C16	C18	1.387352
C17	H45	1.082910
C17	C19	1.386976
C18	C20	1.387605
C19	H46	1.081891
C19	C20	1.385107
C20	H47	1.081975
C21	C23	1.386771
C21	C22	1.389832
C22	C24	1.385673
C22	H48	1.081867
C23	H49	1.082018
C23	C25	1.386771
C24	C26	1.387603
C24	H50	1.083067
C25	C26	1.386804
C25	H51	1.082033
C26	H52	1.081524

Total SCF energy

	Value	Units
Total Energy	-1117.84606535	Eh
Nuclear Repulsion	2359.80342146	Eh
Electronic Energy	-3477.64948681	Eh
One Electron Energy	-6208.35548507	Eh
Two Electron Energy	2730.70599826	Eh
Potential Energy	-2230.69961160	Eh
Kinetic Energy	1112.85354625	Eh
Virial Ratio	2.00448623
Dispersion correction	-0.028786185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.57866	25.11840	-0.46026
y	-4.42434	4.14609	-0.27826
z	-7.66138	6.91029	-0.75110
μ [Debye]			2.34812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84606535	Eh
Final Single Point Energy	-1117.87485154
Nuclear Repulsion	2359.80342146	Eh
Dispersion correction	-0.028786185	Eh

Report data

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