Phenothrin_RR_CONF21_gas

Title:	Phenothrin_RR_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417634
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_CONF21_gas
O	0.707630	-2.408877	-1.105057
O	0.219839	-2.313979	1.077551
O	3.070048	2.009893	-0.526865
C	-2.737780	-2.131791	0.008002
C	-2.237642	-0.763294	0.348543
C	-1.408823	-1.648833	-0.549869
C	-3.849854	-2.270897	-1.003241
C	-2.780552	-3.184369	1.087455
C	-2.817497	0.486483	-0.209123
C	-0.106816	-2.153701	-0.067319
C	-3.966257	1.042156	0.177561
C	-4.437841	2.337000	-0.412136
C	-4.861087	0.449064	1.222254
C	2.040422	-2.786414	-0.803303
C	2.879517	-1.635224	-0.315436
C	2.573928	-0.330198	-0.670308
C	3.998858	-1.885179	0.470478
C	3.358860	0.715521	-0.203675
C	4.800634	-0.838669	0.894585
C	4.480022	0.471252	0.571834
C	1.813644	2.494368	-0.310516
C	1.421142	3.571500	-1.094749
C	0.959753	1.988722	0.664264
C	0.174567	4.144375	-0.900086
C	-0.287838	2.567747	0.839646
C	-0.689307	3.644277	0.063041
H	-1.834943	-0.676781	1.355370
H	-1.426003	-1.403954	-1.606615
H	-3.802295	-1.509677	-1.780653
H	-4.822729	-2.178814	-0.516248
H	-3.810573	-3.249961	-1.483685
H	-2.660862	-4.182820	0.663159
H	-3.751626	-3.157162	1.585973
H	-2.012968	-3.048331	1.844796
H	-2.226112	0.998117	-0.962540
H	-3.753344	2.712382	-1.171902
H	-4.537717	3.105059	0.359311
H	-5.424050	2.227956	-0.869665
H	-4.487082	-0.495039	1.613785
H	-5.862792	0.274969	0.821528
H	-4.982396	1.135735	2.063981
H	2.438950	-3.170912	-1.743913
H	2.061965	-3.600361	-0.074605
H	1.715194	-0.113859	-1.293491
H	4.238431	-2.900303	0.762271
H	5.670519	-1.039654	1.505537
H	5.083640	1.298082	0.921429
H	2.096428	3.955433	-1.847947
H	1.253863	1.151084	1.283026
H	-0.123552	4.985179	-1.512640
H	-0.952167	2.167606	1.593674
H	-1.665329	4.086819	0.208795

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	C10	1.343628
O1	C14	1.417718
O2	C10	1.201299
O3	C18	1.365014
O3	C21	1.363845
C4	C5	1.496292
C4	C8	1.508300
C4	C6	1.520064
C4	C7	1.509527
C5	H27	1.087820
C5	C6	1.509392
C5	C9	1.486326
C6	H28	1.084884
C6	C10	1.477487
C7	H29	1.089076
C7	H30	1.091846
C7	H31	1.091300
C8	H33	1.091900
C8	H32	1.091447
C8	H34	1.086856
C9	H35	1.085883
C9	C11	1.333397
C11	C12	1.498918
C11	C13	1.497953
C12	H36	1.089354
C12	H38	1.092626
C12	H37	1.093170
C13	H39	1.088350
C13	H41	1.093040
C13	H40	1.092842
C14	H42	1.091517
C14	H43	1.092691
C14	C15	1.505767
C15	C16	1.386511
C15	C17	1.390346
C16	H44	1.082859
C16	C18	1.388306
C17	H45	1.083058
C17	C19	1.384881
C18	C20	1.384950
C19	H46	1.081830
C19	C20	1.386670
C20	H47	1.081767
C21	C22	1.388990
C21	C23	1.391044
C22	C24	1.385651
C22	H48	1.082000
C23	H49	1.082130
C23	C25	1.386547
C24	C26	1.387080
C24	H50	1.082150
C25	C26	1.386798
C25	H51	1.081667
C26	H52	1.081530

Total SCF energy

	Value	Units
Total Energy	-1117.84658822	Eh
Nuclear Repulsion	2335.53006305	Eh
Electronic Energy	-3453.37665127	Eh
One Electron Energy	-6159.80015285	Eh
Two Electron Energy	2706.42350158	Eh
Potential Energy	-2230.70856023	Eh
Kinetic Energy	1112.86197201	Eh
Virial Ratio	2.00447910
Dispersion correction	-0.028630406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.13511	31.50748	-0.62763
y	-2.88325	2.69361	-0.18963
z	2.26280	-2.58204	-0.31924
μ [Debye]			1.85359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84658822	Eh
Final Single Point Energy	-1117.87521863
Nuclear Repulsion	2335.53006305	Eh
Dispersion correction	-0.028630406	Eh

Report data

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