Phenothrin_RR_CONF179_gas

Title:	Phenothrin_RR_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417646
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_CONF179_gas
O	-0.023434	-2.081480	-1.140949
O	-0.663725	0.060501	-1.017513
O	3.796099	1.813929	0.312137
C	-2.364212	-1.020903	1.385316
C	-3.233491	-0.836311	0.188908
C	-1.955105	-1.639049	0.057870
C	-2.782436	-2.006094	2.450961
C	-1.618494	0.169755	1.938425
C	-4.551595	-1.507630	0.051606
C	-0.835941	-1.098768	-0.739778
C	-5.093862	-1.899190	-1.102521
C	-6.444955	-2.545816	-1.151374
C	-4.417833	-1.727692	-2.428498
C	1.152336	-1.712437	-1.864570
C	2.241708	-1.259915	-0.934530
C	2.501075	0.092735	-0.762048
C	2.978318	-2.199650	-0.219463
C	3.482488	0.500049	0.132876
C	3.965355	-1.785082	0.658783
C	4.218132	-0.434727	0.845481
C	2.808453	2.748954	0.424596
C	3.093782	4.019690	-0.055533
C	1.588139	2.485524	1.034646
C	2.154965	5.029782	0.079297
C	0.655575	3.504192	1.153528
C	0.930310	4.778155	0.679937
H	-3.166639	0.151231	-0.261982
H	-2.069979	-2.715306	0.001163
H	-1.912432	-2.359277	3.006911
H	-3.287114	-2.879573	2.038289
H	-3.462051	-1.536876	3.165741
H	-0.684474	-0.139505	2.412191
H	-2.226644	0.659242	2.701267
H	-1.380888	0.908110	1.176356
H	-5.119802	-1.662234	0.964653
H	-6.881055	-2.660143	-0.159661
H	-6.390276	-3.535634	-1.611735
H	-7.139622	-1.959435	-1.757933
H	-3.458106	-1.221610	-2.357285
H	-5.047685	-1.149958	-3.108818
H	-4.252604	-2.695615	-2.907699
H	0.924915	-0.947989	-2.609281
H	1.449386	-2.620633	-2.388930
H	1.923791	0.825175	-1.311779
H	2.780004	-3.255998	-0.352054
H	4.541401	-2.516186	1.210403
H	4.983152	-0.101158	1.534083
H	4.049186	4.208390	-0.527160
H	1.357728	1.497075	1.409349
H	2.382870	6.018832	-0.295598
H	-0.295321	3.293970	1.625451
H	0.196851	5.566907	0.777394

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	1.429075
O1	C10	1.336723
O2	C10	1.204450
O3	C18	1.362632
O3	C21	1.364684
C4	C5	1.490340
C4	C8	1.509865
C4	C7	1.510335
C4	C6	1.520390
C5	H27	1.087663
C5	C9	1.485570
C5	C6	1.515200
C6	H28	1.083855
C6	C10	1.476711
C7	H31	1.092224
C7	H30	1.089937
C7	H29	1.091204
C8	H34	1.087370
C8	H32	1.092012
C8	H33	1.091500
C9	H35	1.086470
C9	C11	1.333935
C11	C13	1.498213
C11	C12	1.498654
C12	H36	1.089380
C12	H38	1.092849
C12	H37	1.093006
C13	H41	1.092616
C13	H39	1.087321
C13	H40	1.092394
C14	H43	1.089960
C14	H42	1.091190
C14	C15	1.502159
C15	C16	1.388050
C15	C17	1.391768
C16	C18	1.389232
C16	H44	1.082557
C17	H45	1.082950
C17	C19	1.384711
C18	C20	1.386645
C19	C20	1.386438
C19	H46	1.081955
C20	H47	1.081987
C21	C23	1.389504
C21	C22	1.388059
C22	H48	1.082052
C22	C24	1.385584
C23	H49	1.081907
C23	C25	1.386179
C24	H50	1.081992
C24	C26	1.387034
C25	H51	1.082177
C25	C26	1.386632
C26	H52	1.081476

Total SCF energy

	Value	Units
Total Energy	-1117.84698618	Eh
Nuclear Repulsion	2273.46244278	Eh
Electronic Energy	-3391.30942896	Eh
One Electron Energy	-6035.79873877	Eh
Two Electron Energy	2644.48930980	Eh
Potential Energy	-2230.70796539	Eh
Kinetic Energy	1112.86097921	Eh
Virial Ratio	2.00448035
Dispersion correction	-0.025910802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.07659	29.54790	-0.52870
y	-10.55632	9.80952	-0.74681
z	2.56468	-2.51397	0.05072
μ [Debye]			2.32934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84698618	Eh
Final Single Point Energy	-1117.87289698
Nuclear Repulsion	2273.46244278	Eh
Dispersion correction	-0.025910802	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License