Phenothrin_RR_CONF232_gas

Title:	Phenothrin_RR_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410811
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_CONF232_gas
O	-0.009665	-2.426630	0.815244
O	-0.370887	-1.974398	-1.344287
O	3.082133	1.599946	1.349591
C	-2.422377	-0.001300	0.138301
C	-3.097325	-1.023324	-0.716354
C	-2.056484	-1.471171	0.278347
C	-3.178230	0.588741	1.304773
C	-1.453046	0.965136	-0.497841
C	-4.528700	-1.376101	-0.529784
C	-0.752039	-1.970649	-0.204483
C	-5.044230	-2.601534	-0.634828
C	-6.511937	-2.846181	-0.454121
C	-4.225565	-3.817288	-0.946281
C	1.308036	-2.854589	0.493913
C	2.209026	-1.710184	0.120030
C	2.226019	-0.552852	0.892108
C	3.034767	-1.799540	-0.990768
C	3.066213	0.491707	0.549065
C	3.884725	-0.753375	-1.318193
C	3.905664	0.400315	-0.553670
C	2.690530	2.799986	0.838890
C	1.920374	2.928040	-0.311236
C	3.073394	3.929110	1.554148
C	1.539768	4.193347	-0.736194
C	2.682027	5.183061	1.117837
C	1.915303	5.325236	-0.030591
H	-2.747623	-1.046414	-1.746074
H	-2.411857	-1.942988	1.187897
H	-3.775140	1.445832	0.986060
H	-2.485158	0.938208	2.071588
H	-3.853279	-0.130028	1.769498
H	-1.990137	1.846008	-0.854572
H	-0.925170	0.534552	-1.346684
H	-0.709026	1.307781	0.224161
H	-5.205564	-0.551626	-0.323302
H	-6.953942	-3.269827	-1.359391
H	-7.053680	-1.932274	-0.213275
H	-6.694906	-3.566661	0.347043
H	-4.286374	-4.546373	-0.134071
H	-3.176133	-3.591410	-1.120333
H	-4.609197	-4.317540	-1.838874
H	1.291266	-3.599140	-0.305426
H	1.666489	-3.344096	1.400565
H	1.585327	-0.452036	1.759751
H	3.005272	-2.685856	-1.611505
H	4.527045	-0.831816	-2.185124
H	4.561344	1.222860	-0.808876
H	1.612244	2.056868	-0.874221
H	3.673100	3.814409	2.447559
H	0.939681	4.286895	-1.631878
H	2.983225	6.056995	1.680431
H	1.615348	6.307059	-0.370511

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	1.422230
O1	C10	1.341224
O2	C10	1.201850
O3	C21	1.361714
O3	C18	1.367219
C4	C7	1.510006
C4	C5	1.493494
C4	C8	1.509396
C4	C6	1.521187
C5	C9	1.485966
C5	H27	1.087726
C5	C6	1.507762
C6	H28	1.084519
C6	C10	1.477897
C7	H30	1.091092
C7	H29	1.092009
C7	H31	1.090087
C8	H32	1.091631
C8	H33	1.088389
C8	H34	1.091906
C9	H35	1.086526
C9	C11	1.333601
C11	C12	1.498890
C11	C13	1.498424
C12	H38	1.092901
C12	H37	1.089366
C12	H36	1.092867
C13	H40	1.087484
C13	H41	1.092771
C13	H39	1.093137
C14	C15	1.503740
C14	H43	1.090928
C14	H42	1.092511
C15	C16	1.391334
C15	C17	1.386977
C16	C18	1.383730
C16	H44	1.083261
C17	C19	1.387118
C17	H45	1.082470
C18	C20	1.388904
C19	C20	1.384173
C19	H46	1.081803
C20	H47	1.082417
C21	C23	1.390360
C21	C22	1.390082
C22	C24	1.387967
C22	H48	1.082052
C23	H49	1.082121
C23	C25	1.384171
C24	H50	1.082176
C24	C26	1.385668
C25	H51	1.082124
C25	C26	1.388152
C26	H52	1.081432

Total SCF energy

	Value	Units
Total Energy	-1117.84615986	Eh
Nuclear Repulsion	2265.30710714	Eh
Electronic Energy	-3383.15326701	Eh
One Electron Energy	-6019.37803459	Eh
Two Electron Energy	2636.22476759	Eh
Potential Energy	-2230.70726464	Eh
Kinetic Energy	1112.86110477	Eh
Virial Ratio	2.00447949
Dispersion correction	-0.026143433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.66019	28.35500	-0.30519
y	-5.48808	5.33876	-0.14932
z	-2.84293	3.00167	0.15874
μ [Debye]			0.95321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84615986	Eh
Final Single Point Energy	-1117.8723033
Nuclear Repulsion	2265.30710714	Eh
Dispersion correction	-0.026143433	Eh

Report data

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