Phenothrin_RS_CONF78_gas

Title:	Phenothrin_RS_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462113
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_CONF78_gas
O	-1.133801	-0.006267	1.988626
O	-2.719214	1.229698	1.006433
O	3.670835	0.948675	-0.267256
C	-4.154550	-1.433051	0.360731
C	-3.121595	-1.297142	-0.705071
C	-2.723595	-1.156790	0.768369
C	-4.639207	-2.832303	0.666319
C	-5.238428	-0.395549	0.522979
C	-3.078434	-0.139528	-1.631774
C	-2.239498	0.153926	1.246045
C	-1.974309	0.331675	-2.210650
C	-2.017373	1.508473	-3.135275
C	-0.608407	-0.230649	-1.964897
C	-0.446097	1.176424	2.396124
C	0.433022	1.696164	1.292923
C	1.640139	1.056963	1.031988
C	0.047897	2.783750	0.517803
C	2.454063	1.501353	-0.000941
C	0.873993	3.228983	-0.503510
C	2.072085	2.588750	-0.774854
C	3.858520	-0.398041	-0.159528
C	2.917345	-1.319521	-0.603596
C	5.070075	-0.827319	0.363450
C	3.198290	-2.673709	-0.512728
C	5.341290	-2.184598	0.438789
C	4.406705	-3.114279	0.007168
H	-2.780056	-2.234606	-1.137334
H	-2.183247	-1.998957	1.185412
H	-5.003937	-2.904815	1.692462
H	-3.851204	-3.576254	0.540669
H	-5.459980	-3.106885	0.001187
H	-5.611180	-0.395335	1.548546
H	-6.078247	-0.642863	-0.129608
H	-4.913792	0.614019	0.293001
H	-4.022177	0.348929	-1.850644
H	-1.400022	2.322017	-2.744988
H	-3.029674	1.888247	-3.269090
H	-1.617555	1.255203	-4.120548
H	-0.142806	-0.547599	-2.902020
H	-0.613912	-1.081240	-1.285259
H	0.041882	0.536288	-1.535277
H	0.155091	0.868686	3.251615
H	-1.148344	1.941046	2.731071
H	1.945615	0.213990	1.640904
H	-0.898354	3.271469	0.706721
H	0.577509	4.078379	-1.104828
H	2.717494	2.928037	-1.574346
H	1.975481	-0.986918	-1.020628
H	5.793301	-0.096270	0.700757
H	2.464284	-3.389263	-0.859546
H	6.288384	-2.514710	0.845061
H	4.618710	-4.172766	0.072457

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	1.341512
O1	C14	1.427498
O2	C10	1.202009
O3	C18	1.362685
O3	C21	1.363992
C4	C8	1.509148
C4	C5	1.490437
C4	C7	1.512013
C4	C6	1.513315
C5	C9	1.483480
C5	H27	1.087354
C5	C6	1.532687
C6	H28	1.084042
C6	C10	1.476652
C7	H30	1.090963
C7	H29	1.091446
C7	H31	1.091542
C8	H32	1.091207
C8	H33	1.091939
C8	H34	1.085129
C9	C11	1.332750
C9	H35	1.084963
C11	C13	1.497428
C11	C12	1.497211
C12	H37	1.089444
C12	H36	1.093298
C12	H38	1.093052
C13	H39	1.093362
C13	H41	1.093454
C13	H40	1.088781
C14	H42	1.089952
C14	C15	1.503340
C14	H43	1.090865
C15	C16	1.390610
C15	C17	1.389955
C16	H44	1.083835
C16	C18	1.388127
C17	C19	1.386992
C17	H45	1.081180
C18	C20	1.388265
C19	C20	1.385262
C19	H46	1.082109
C20	H47	1.082061
C21	C22	1.390012
C21	C23	1.387678
C22	C24	1.386006
C22	H48	1.082427
C23	C25	1.386160
C23	H49	1.082250
C24	C26	1.387321
C24	H50	1.082158
C25	C26	1.387102
C25	H51	1.082136
C26	H52	1.081482

Total SCF energy

	Value	Units
Total Energy	-1117.84422322	Eh
Nuclear Repulsion	2336.68447601	Eh
Electronic Energy	-3454.52869923	Eh
One Electron Energy	-6162.15913502	Eh
Two Electron Energy	2707.63043579	Eh
Potential Energy	-2230.70389625	Eh
Kinetic Energy	1112.85967303	Eh
Virial Ratio	2.00447905
Dispersion correction	-0.028865036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.78169	20.89727	0.11558
y	-7.14303	6.54611	-0.59692
z	-8.05803	8.13337	0.07533
μ [Debye]			1.55725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84422322	Eh
Final Single Point Energy	-1117.87308826
Nuclear Repulsion	2336.68447601	Eh
Dispersion correction	-0.028865036	Eh

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