Phenothrin_RS_CONF76_gas

Title:	Phenothrin_RS_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462112
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF76_gas
O	-1.737654	1.057037	-0.469083
O	-3.845403	1.651844	-0.060832
O	3.285286	0.874501	0.062260
C	-2.668215	-1.798537	-0.861609
C	-2.506847	-1.677705	0.616587
C	-3.345692	-0.650840	-0.141187
C	-3.616957	-2.860611	-1.371123
C	-1.489102	-1.591039	-1.781052
C	-1.204926	-1.364538	1.260801
C	-3.019272	0.790842	-0.218716
C	-1.053637	-0.642438	2.372124
C	0.295870	-0.440460	2.991018
C	-2.188500	0.025705	3.086601
C	-1.353380	2.424452	-0.492848
C	0.115161	2.503308	-0.793327
C	1.007834	1.601484	-0.225886
C	0.594866	3.521637	-1.608064
C	2.365174	1.715159	-0.493931
C	1.954936	3.640426	-1.848490
C	2.847589	2.733107	-1.303687
C	3.045746	-0.465046	0.124291
C	3.579446	-1.149103	1.208667
C	2.347045	-1.150596	-0.862079
C	3.405496	-2.520341	1.307968
C	2.172429	-2.520947	-0.743721
C	2.693792	-3.212832	0.339246
H	-3.125659	-2.356330	1.199889
H	-4.415761	-0.769768	-0.014815
H	-4.457302	-3.017395	-0.693915
H	-3.101492	-3.816259	-1.483124
H	-4.023953	-2.585323	-2.345497
H	-1.011279	-2.554729	-1.970875
H	-0.732485	-0.921206	-1.384308
H	-1.815702	-1.193478	-2.743312
H	-0.320782	-1.811167	0.813352
H	0.310933	-0.798886	4.023468
H	0.556657	0.620983	3.028864
H	1.081161	-0.960418	2.444022
H	-2.242462	-0.311238	4.124871
H	-3.156802	-0.157667	2.626425
H	-2.037524	1.107912	3.122943
H	-1.570940	2.887383	0.474930
H	-1.927225	2.973589	-1.243500
H	0.643050	0.809007	0.416643
H	-0.094881	4.223997	-2.059461
H	2.322411	4.436013	-2.482756
H	3.909219	2.806790	-1.498177
H	4.124708	-0.601834	1.966310
H	1.941230	-0.625215	-1.716598
H	3.820550	-3.047657	2.156702
H	1.625073	-3.049261	-1.513227
H	2.552136	-4.281454	0.423957

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	1.420583
O1	C10	1.332700
O2	C10	1.203638
O3	C21	1.362209
O3	C18	1.364793
C4	C7	1.512520
C4	C5	1.491879
C4	C8	1.509549
C4	C6	1.514989
C5	C9	1.485962
C5	H27	1.087980
C5	C6	1.527198
C6	H28	1.084049
C6	C10	1.480205
C7	H29	1.090583
C7	H31	1.091253
C7	H30	1.091564
C8	H33	1.085611
C8	H32	1.092266
C8	H34	1.091177
C9	H35	1.086922
C9	C11	1.333925
C11	C13	1.498268
C11	C12	1.498330
C12	H37	1.093665
C12	H36	1.093000
C12	H38	1.089148
C13	H41	1.093292
C13	H40	1.087656
C13	H39	1.092908
C14	H42	1.094638
C14	H43	1.092853
C14	C15	1.501039
C15	C17	1.389571
C15	C16	1.390015
C16	C18	1.388215
C16	H44	1.083481
C17	H45	1.082968
C17	C19	1.386256
C18	C20	1.387317
C19	H46	1.081799
C19	C20	1.384510
C20	H47	1.081810
C21	C22	1.388755
C21	C23	1.389636
C22	C24	1.385790
C22	H48	1.082052
C23	C25	1.386492
C23	H49	1.082088
C24	H50	1.081980
C24	C26	1.387259
C25	H51	1.082060
C25	C26	1.386846
C26	H52	1.081293

Total SCF energy

	Value	Units
Total Energy	-1117.84153012	Eh
Nuclear Repulsion	2403.12425428	Eh
Electronic Energy	-3520.96578440	Eh
One Electron Energy	-6294.58616968	Eh
Two Electron Energy	2773.62038528	Eh
Potential Energy	-2230.69809606	Eh
Kinetic Energy	1112.85656594	Eh
Virial Ratio	2.00447943
Dispersion correction	-0.032025504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.47742	10.97924	0.50182
y	-12.63461	12.00431	-0.63030
z	4.96784	-5.04670	-0.07886
μ [Debye]			2.05762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84153012	Eh
Final Single Point Energy	-1117.87355562
Nuclear Repulsion	2403.12425428	Eh
Dispersion correction	-0.032025504	Eh

Report data

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