Phenothrin_RR_CONF266_gas

Title:	Phenothrin_RR_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410797
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_CONF266_gas
O	0.093839	-2.347024	1.388994
O	-0.368049	-2.728559	-0.765151
O	1.789378	2.244244	0.312008
C	-2.720583	-0.753429	0.097349
C	-3.216667	-2.119008	-0.285100
C	-2.101488	-1.997655	0.713883
C	-3.567371	0.089310	1.019208
C	-1.955307	0.057923	-0.919576
C	-4.544135	-2.623643	0.141252
C	-0.732219	-2.406773	0.332583
C	-5.635795	-2.650598	-0.624650
C	-6.931592	-3.207837	-0.118564
C	-5.671154	-2.140731	-2.033095
C	1.476833	-2.529026	1.114526
C	2.059717	-1.370131	0.351434
C	1.705671	-0.068387	0.685875
C	2.971679	-1.587999	-0.671262
C	2.243597	0.999792	-0.014061
C	3.521990	-0.512199	-1.351516
C	3.159744	0.786741	-1.037652
C	2.646112	3.305768	0.306780
C	2.175050	4.502549	-0.213246
C	3.923591	3.227217	0.848871
C	2.986141	5.626702	-0.186995
C	4.726981	4.356575	0.859633
C	4.265650	5.559053	0.343393
H	-2.884991	-2.454829	-1.263163
H	-2.345667	-2.155817	1.759629
H	-2.954371	0.832043	1.532864
H	-4.080634	-0.502493	1.776240
H	-4.332354	0.622520	0.451733
H	-1.261860	0.746377	-0.431893
H	-2.651850	0.656443	-1.510108
H	-1.380790	-0.556865	-1.608957
H	-4.621371	-3.008611	1.154254
H	-7.267165	-4.044764	-0.736258
H	-7.724410	-2.456422	-0.156605
H	-6.853210	-3.561817	0.908694
H	-4.725856	-1.710569	-2.357336
H	-6.438030	-1.369638	-2.142128
H	-5.935062	-2.939386	-2.730905
H	1.651006	-3.464347	0.577628
H	1.944244	-2.614843	2.096737
H	0.996472	0.128541	1.480475
H	3.238131	-2.598883	-0.952295
H	4.225307	-0.686187	-2.155054
H	3.575332	1.619446	-1.589836
H	1.176972	4.545939	-0.628965
H	4.287298	2.294957	1.261651
H	2.614939	6.559245	-0.591111
H	5.721017	4.294596	1.282543
H	4.897309	6.436736	0.358368

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	1.421664
O1	C10	1.342366
O2	C10	1.200494
O3	C21	1.364131
O3	C18	1.364293
C4	C5	1.502389
C4	C7	1.509001
C4	C6	1.520359
C4	C8	1.509330
C5	C6	1.502104
C5	H27	1.085998
C5	C9	1.482769
C6	H28	1.085460
C6	C10	1.479076
C7	H29	1.091450
C7	H31	1.091577
C7	H30	1.089388
C8	H32	1.092095
C8	H34	1.087787
C8	H33	1.091845
C9	H35	1.086434
C9	C11	1.333812
C11	C13	1.498310
C11	C12	1.498575
C12	H37	1.092992
C12	H38	1.089360
C12	H36	1.092978
C13	H41	1.092903
C13	H40	1.092965
C13	H39	1.088007
C14	C15	1.505025
C14	H42	1.092438
C14	H43	1.091135
C15	C16	1.389869
C15	C17	1.387461
C16	H44	1.083113
C16	C18	1.385742
C17	H45	1.082526
C17	C19	1.386699
C18	C20	1.390128
C19	H46	1.081943
C19	C20	1.384550
C20	H47	1.082136
C21	C22	1.387304
C21	C23	1.389959
C22	H48	1.082065
C22	C24	1.386462
C23	C25	1.386002
C23	H49	1.082487
C24	C26	1.386734
C24	H50	1.082006
C25	C26	1.387546
C25	H51	1.082036
C26	H52	1.081455

Total SCF energy

	Value	Units
Total Energy	-1117.84661556	Eh
Nuclear Repulsion	2211.39995576	Eh
Electronic Energy	-3329.24657132	Eh
One Electron Energy	-5911.65771997	Eh
Two Electron Energy	2582.41114865	Eh
Potential Energy	-2230.70461131	Eh
Kinetic Energy	1112.85799575	Eh
Virial Ratio	2.00448271
Dispersion correction	-0.024781865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.34361	29.42781	0.08420
y	-5.36583	5.72991	0.36408
z	-4.15051	4.39611	0.24559
μ [Debye]			1.13661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84661556	Eh
Final Single Point Energy	-1117.87139743
Nuclear Repulsion	2211.39995576	Eh
Dispersion correction	-0.024781865	Eh

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