Phenothrin_RS_CONF309_gas

Title:	Phenothrin_RS_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417103
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_CONF309_gas
O	-1.719728	1.986051	0.345748
O	-0.703664	0.056713	0.842993
O	3.535143	0.879705	-1.450702
C	-3.042658	-1.286005	-0.684592
C	-3.533155	-1.162506	0.717209
C	-2.953071	0.059336	0.010658
C	-4.076393	-1.372124	-1.783011
C	-1.799097	-2.087782	-0.983904
C	-2.851919	-1.835836	1.850615
C	-1.669620	0.649796	0.442739
C	-2.701510	-1.336244	3.076171
C	-2.007175	-2.113584	4.152099
C	-3.173417	0.026513	3.479767
C	-0.520084	2.703529	0.642210
C	0.454234	2.618017	-0.498063
C	1.567663	1.795826	-0.407776
C	0.215588	3.330071	-1.669358
C	2.422993	1.665578	-1.494427
C	1.086592	3.213660	-2.739373
C	2.187691	2.374447	-2.662524
C	3.486258	-0.358144	-0.877554
C	4.662215	-0.823660	-0.304414
C	2.349131	-1.157477	-0.894823
C	4.699907	-2.092914	0.249927
C	2.400455	-2.421071	-0.327525
C	3.569814	-2.897364	0.245442
H	-4.614504	-1.100191	0.819471
H	-3.680075	0.795411	-0.312977
H	-4.385278	-2.407609	-1.937703
H	-3.675994	-0.999669	-2.727503
H	-4.971051	-0.792999	-1.550395
H	-1.306002	-1.705472	-1.879872
H	-2.074557	-3.125912	-1.180912
H	-1.074445	-2.076198	-0.174834
H	-2.467377	-2.831811	1.653252
H	-1.111275	-1.588451	4.491606
H	-1.704155	-3.102405	3.810951
H	-2.648652	-2.240078	5.027596
H	-2.330025	0.644295	3.798844
H	-3.851925	-0.035650	4.334240
H	-3.692233	0.554816	2.682519
H	-0.073307	2.344523	1.571032
H	-0.846072	3.731951	0.796704
H	1.747418	1.234326	0.499748
H	-0.651995	3.973917	-1.744090
H	0.904411	3.770970	-3.648635
H	2.865812	2.266545	-3.498752
H	5.539106	-0.189593	-0.299783
H	1.425415	-0.802987	-1.332178
H	5.619321	-2.450014	0.695085
H	1.509729	-3.035360	-0.336910
H	3.599560	-3.884712	0.685610

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	1.340707
O1	C14	1.428919
O2	C10	1.202091
O3	C18	1.362493
O3	C21	1.364976
C4	C5	1.490264
C4	C6	1.517017
C4	C8	1.509595
C4	C7	1.510811
C5	H27	1.087960
C5	C6	1.525978
C5	C9	1.483936
C6	C10	1.477357
C6	H28	1.084011
C7	H29	1.091590
C7	H31	1.090829
C7	H30	1.091379
C8	H32	1.091816
C8	H34	1.086209
C8	H33	1.091973
C9	H35	1.085721
C9	C11	1.331992
C11	C12	1.497992
C11	C13	1.497562
C12	H36	1.092550
C12	H37	1.089023
C12	H38	1.092698
C13	H41	1.088062
C13	H39	1.093058
C13	H40	1.092868
C14	H43	1.089857
C14	C15	1.502275
C14	H42	1.091424
C15	C16	1.387038
C15	C17	1.391368
C16	C18	1.389016
C16	H44	1.082217
C17	C19	1.384605
C17	H45	1.082969
C18	C20	1.386475
C19	C20	1.386580
C19	H46	1.081916
C20	H47	1.082020
C21	C22	1.388549
C21	C23	1.390068
C22	H48	1.082128
C22	C24	1.385540
C23	C25	1.386049
C23	H49	1.081755
C24	H50	1.082131
C24	C26	1.387181
C25	H51	1.082050
C25	C26	1.386559
C26	H52	1.081429

Total SCF energy

	Value	Units
Total Energy	-1117.84281269	Eh
Nuclear Repulsion	2324.67866118	Eh
Electronic Energy	-3442.52147387	Eh
One Electron Energy	-6138.46684714	Eh
Two Electron Energy	2695.94537327	Eh
Potential Energy	-2230.71190499	Eh
Kinetic Energy	1112.86909230	Eh
Virial Ratio	2.00446928
Dispersion correction	-0.026978677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.92100	20.11398	-0.80702
y	-12.44464	12.61018	0.16554
z	9.56307	-9.50556	0.05751
μ [Debye]			2.09908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84281269	Eh
Final Single Point Energy	-1117.86979136
Nuclear Repulsion	2324.67866118	Eh
Dispersion correction	-0.026978677	Eh

Report data

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