Phenothrin_RS_CONF299_gas

Title:	Phenothrin_RS_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417107
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_RS_CONF299_gas
O	-1.342572	1.233781	-0.977260
O	-1.416949	0.981414	1.244605
O	3.701013	0.687296	-1.356237
C	-1.687519	-2.055830	0.644150
C	-3.086812	-1.546029	0.600272
C	-1.998276	-0.841993	-0.207985
C	-1.378648	-3.312708	-0.136080
C	-0.868869	-1.931517	1.905085
C	-3.745316	-0.912416	1.769410
C	-1.559937	0.522217	0.145436
C	-4.691273	0.023728	1.699616
C	-5.335268	0.578590	2.932965
C	-5.174064	0.612300	0.409445
C	-0.816919	2.540019	-0.816620
C	0.657515	2.537810	-0.514748
C	1.487570	1.566597	-1.058299
C	1.206322	3.550299	0.262555
C	2.852550	1.607334	-0.809618
C	2.573277	3.595972	0.483723
C	3.405579	2.621086	-0.042969
C	3.416585	-0.641223	-1.249378
C	2.812929	-1.190467	-0.123919
C	3.806514	-1.455752	-2.304258
C	2.609293	-2.560866	-0.065076
C	3.596101	-2.823206	-2.229912
C	2.994705	-3.383992	-1.112812
H	-3.761081	-2.116171	-0.034757
H	-2.023825	-1.023194	-1.276253
H	-1.982547	-3.390209	-1.041052
H	-1.577056	-4.199172	0.469219
H	-0.329390	-3.336664	-0.435927
H	-1.029415	-2.810574	2.532567
H	-1.100978	-1.047863	2.491543
H	0.193935	-1.891149	1.660894
H	-3.445187	-1.268025	2.749925
H	-4.953111	0.112074	3.839815
H	-6.418554	0.435750	2.911044
H	-5.162633	1.654731	3.011841
H	-6.251482	0.470229	0.294306
H	-4.685133	0.186675	-0.464446
H	-5.000777	1.691357	0.394103
H	-1.359972	3.092342	-0.046253
H	-1.000145	3.033771	-1.772931
H	1.077509	0.774763	-1.673195
H	0.562451	4.301343	0.703038
H	2.994912	4.386836	1.089733
H	4.472299	2.638575	0.136285
H	2.511586	-0.560291	0.703195
H	4.275720	-1.012566	-3.172764
H	2.151781	-2.988499	0.817707
H	3.903564	-3.452910	-3.054443
H	2.832839	-4.451797	-1.056254

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	1.346855
O1	C14	1.417171
O2	C10	1.199783
O3	C18	1.365706
O3	C21	1.362821
C4	C8	1.508509
C4	C5	1.489914
C4	C7	1.511259
C4	C6	1.515290
C5	C9	1.483906
C5	H27	1.087641
C5	C6	1.527697
C6	H28	1.083828
C6	C10	1.475844
C7	H29	1.090722
C7	H30	1.091591
C7	H31	1.091524
C8	H34	1.091243
C8	H33	1.085657
C8	H32	1.091902
C9	C11	1.332693
C9	H35	1.085332
C11	C13	1.498014
C11	C12	1.497916
C12	H36	1.089063
C12	H37	1.092883
C12	H38	1.092751
C13	H41	1.092990
C13	H39	1.092827
C13	H40	1.088070
C14	C15	1.505021
C14	H42	1.092443
C14	H43	1.091739
C15	C16	1.388414
C15	C17	1.389433
C16	C18	1.388046
C16	H44	1.083166
C17	C19	1.385484
C17	H45	1.082895
C18	C20	1.386104
C19	C20	1.385833
C19	H46	1.081892
C20	H47	1.081818
C21	C23	1.388623
C21	C22	1.390226
C22	H48	1.082611
C22	C24	1.386695
C23	H49	1.082068
C23	C25	1.385544
C24	H50	1.082355
C24	C26	1.387022
C25	C26	1.387109
C25	H51	1.082087
C26	H52	1.081484

Total SCF energy

	Value	Units
Total Energy	-1117.84311908	Eh
Nuclear Repulsion	2320.67757696	Eh
Electronic Energy	-3438.52069604	Eh
One Electron Energy	-6130.19965578	Eh
Two Electron Energy	2691.67895974	Eh
Potential Energy	-2230.70517657	Eh
Kinetic Energy	1112.86205749	Eh
Virial Ratio	2.00447590
Dispersion correction	-0.027260509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.72570	23.27066	-0.45504
y	-10.11397	9.92818	-0.18579
z	9.53239	-9.84669	-0.31430
μ [Debye]			1.48291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84311908	Eh
Final Single Point Energy	-1117.87037959
Nuclear Repulsion	2320.67757696	Eh
Dispersion correction	-0.027260509	Eh

Report data

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