Phenothrin_RS_CONF156_gas

Title:	Phenothrin_RS_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462026
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_CONF156_gas
O	-1.906183	2.087445	-0.422435
O	-3.020678	0.460687	-1.476475
O	2.979401	0.523433	0.705872
C	-4.950516	0.432577	0.939339
C	-3.771680	-0.352670	1.402463
C	-3.573542	1.037787	0.785349
C	-5.801315	1.074098	2.012322
C	-5.757679	-0.013672	-0.255147
C	-3.299964	-1.579920	0.715833
C	-2.848934	1.134970	-0.496623
C	-2.050445	-2.041688	0.768693
C	-1.649183	-3.297474	0.058047
C	-0.941557	-1.345495	1.494622
C	-0.990129	2.175441	-1.512193
C	0.085780	1.132429	-1.393841
C	1.087719	1.294572	-0.443830
C	0.080616	-0.002156	-2.195437
C	2.070964	0.329904	-0.291679
C	1.073783	-0.958688	-2.043888
C	2.070312	-0.806514	-1.093001
C	4.278130	0.144887	0.528399
C	4.912103	-0.478789	1.592887
C	4.972196	0.414910	-0.644929
C	6.248616	-0.830578	1.482564
C	6.305334	0.049542	-0.744580
C	6.949685	-0.574555	0.313978
H	-3.612445	-0.350774	2.477791
H	-3.322481	1.823929	1.488113
H	-6.559904	0.375109	2.369229
H	-6.315553	1.957008	1.628595
H	-5.208387	1.384156	2.874100
H	-5.161572	-0.475974	-1.035158
H	-6.276842	0.837239	-0.699434
H	-6.517374	-0.729174	0.066335
H	-4.032857	-2.137383	0.142399
H	-0.869125	-3.085292	-0.677432
H	-2.486267	-3.761500	-0.461743
H	-1.233596	-4.031124	0.753487
H	-0.499271	-1.997979	2.251563
H	-1.257482	-0.427129	1.984526
H	-0.139631	-1.087964	0.799386
H	-0.563719	3.176031	-1.439276
H	-1.509189	2.095769	-2.468568
H	1.105690	2.170428	0.193928
H	-0.707251	-0.145180	-2.921911
H	1.066812	-1.844207	-2.665838
H	2.831938	-1.566247	-0.974018
H	4.357285	-0.678650	2.500152
H	4.478650	0.908577	-1.472258
H	6.740656	-1.315353	2.315411
H	6.844699	0.261200	-1.658431
H	7.990562	-0.855428	0.228963

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	1.426349
O1	C10	1.342197
O2	C10	1.201775
O3	C18	1.363018
O3	C21	1.364365
C4	C6	1.511969
C4	C7	1.512184
C4	C5	1.490218
C4	C8	1.509121
C5	C9	1.483280
C5	H27	1.087056
C5	C6	1.534099
C6	H28	1.083941
C6	C10	1.475789
C7	H29	1.091524
C7	H31	1.091037
C7	H30	1.091429
C8	H32	1.085119
C8	H34	1.091985
C8	H33	1.091316
C9	C11	1.333162
C9	H35	1.084769
C11	C13	1.497094
C11	C12	1.497674
C12	H36	1.092905
C12	H37	1.089133
C12	H38	1.092974
C13	H40	1.087755
C13	H41	1.092136
C13	H39	1.092846
C14	H43	1.091066
C14	C15	1.503150
C14	H42	1.090102
C15	C17	1.389196
C15	C16	1.390213
C16	C18	1.385823
C16	H44	1.083597
C17	H45	1.081182
C17	C19	1.387192
C18	C20	1.390526
C19	C20	1.385790
C19	H46	1.082134
C20	H47	1.082324
C21	C23	1.389726
C21	C22	1.387093
C22	C24	1.386432
C22	H48	1.082080
C23	H49	1.082482
C23	C25	1.385886
C24	H50	1.082009
C24	C26	1.386592
C25	H51	1.082052
C25	C26	1.387527
C26	H52	1.081454

Total SCF energy

	Value	Units
Total Energy	-1117.84417130	Eh
Nuclear Repulsion	2284.72305013	Eh
Electronic Energy	-3402.56722143	Eh
One Electron Energy	-6058.44206944	Eh
Two Electron Energy	2655.87484801	Eh
Potential Energy	-2230.71618353	Eh
Kinetic Energy	1112.87201222	Eh
Virial Ratio	2.00446786
Dispersion correction	-0.027718218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.72656	20.21025	0.48368
y	-9.06237	9.07344	0.01108
z	5.35319	-5.19166	0.16152
μ [Debye]			1.29647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8441713	Eh
Final Single Point Energy	-1117.87188952
Nuclear Repulsion	2284.72305013	Eh
Dispersion correction	-0.027718218	Eh

Report data

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