Phenothrin_RR_CONF130_gas

Title:	Phenothrin_RR_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417667
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_CONF130_gas
O	0.477866	-2.446982	-0.267419
O	-0.610360	-2.660581	1.685283
O	2.440296	2.120916	-0.958022
C	-3.128887	-2.913124	-0.186509
C	-3.021380	-1.519128	0.329380
C	-1.814103	-2.163369	-0.323382
C	-3.863811	-3.152147	-1.484230
C	-3.266946	-4.049892	0.795876
C	-3.700053	-0.375755	-0.333457
C	-0.625510	-2.460327	0.499932
C	-3.148304	0.815348	-0.570663
C	-3.912446	1.907752	-1.255002
C	-1.741810	1.166117	-0.194330
C	1.749603	-2.578922	0.341775
C	2.627284	-1.406333	-0.004663
C	2.092775	-0.165949	-0.323057
C	4.009587	-1.563674	0.031278
C	2.938374	0.903985	-0.586430
C	4.843479	-0.491965	-0.238029
C	4.314188	0.752956	-0.542970
C	1.580475	2.795855	-0.147228
C	1.450294	2.547576	1.213874
C	0.844448	3.811849	-0.746841
C	0.578858	3.323263	1.965415
C	-0.014507	4.581151	0.018606
C	-0.155919	4.341259	1.378683
H	-2.942067	-1.450381	1.412260
H	-1.584776	-1.827930	-1.328191
H	-3.504840	-4.063388	-1.965263
H	-3.739845	-2.331609	-2.190852
H	-4.933753	-3.274283	-1.303196
H	-2.860042	-4.974730	0.382929
H	-4.323562	-4.222582	1.008719
H	-2.764929	-3.854865	1.739970
H	-4.734697	-0.533469	-0.625777
H	-3.404716	2.223799	-2.169733
H	-3.983996	2.793214	-0.619131
H	-4.923098	1.600116	-1.520668
H	-1.271245	0.418350	0.439360
H	-1.704792	2.116981	0.340708
H	-1.121614	1.298964	-1.085068
H	2.202006	-3.504910	-0.021760
H	1.649124	-2.666275	1.425983
H	1.021645	-0.022855	-0.383059
H	4.436865	-2.531524	0.264651
H	5.916774	-0.625068	-0.212870
H	4.955741	1.596684	-0.758859
H	2.024431	1.766068	1.693350
H	0.958099	3.995005	-1.807300
H	0.481905	3.126154	3.024908
H	-0.581195	5.372311	-0.454523
H	-0.829592	4.942231	1.974024

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	1.416277
O1	C10	1.344040
O2	C10	1.202243
O3	C18	1.366413
O3	C21	1.360964
C4	C8	1.508768
C4	C5	1.490277
C4	C6	1.519712
C4	C7	1.510406
C5	H27	1.087955
C5	C6	1.516134
C5	C9	1.485682
C6	H28	1.083859
C6	C10	1.476070
C7	H29	1.091152
C7	H30	1.089938
C7	H31	1.092001
C8	H32	1.091523
C8	H33	1.091587
C8	H34	1.086908
C9	C11	1.333949
C9	H35	1.086652
C11	C13	1.497628
C11	C12	1.498526
C12	H36	1.092890
C12	H38	1.089328
C12	H37	1.092472
C13	H40	1.091686
C13	H39	1.087267
C13	H41	1.093483
C14	H42	1.092831
C14	C15	1.505094
C14	H43	1.092352
C15	C17	1.391693
C15	C16	1.387670
C16	C18	1.388943
C16	H44	1.082310
C17	H45	1.083403
C17	C19	1.384364
C18	C20	1.384761
C19	C20	1.386711
C19	H46	1.081809
C20	H47	1.081700
C21	C23	1.390509
C21	C22	1.389672
C22	C24	1.387770
C22	H48	1.081797
C23	C25	1.384030
C23	H49	1.082144
C24	C26	1.385809
C24	H50	1.082025
C25	C26	1.388292
C25	H51	1.082091
C26	H52	1.081404

Total SCF energy

	Value	Units
Total Energy	-1117.84612192	Eh
Nuclear Repulsion	2310.92161670	Eh
Electronic Energy	-3428.76773862	Eh
One Electron Energy	-6110.36144872	Eh
Two Electron Energy	2681.59371010	Eh
Potential Energy	-2230.69892215	Eh
Kinetic Energy	1112.85280023	Eh
Virial Ratio	2.00448696
Dispersion correction	-0.027772427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.58295	23.59466	0.01171
y	-4.17335	4.24993	0.07657
z	-2.58053	2.24320	-0.33733
μ [Debye]			0.87973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84612192	Eh
Final Single Point Energy	-1117.87389435
Nuclear Repulsion	2310.9216167	Eh
Dispersion correction	-0.027772427	Eh

Report data

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