Phenothrin_RS_CONF1_gas

Title:	Phenothrin_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417175
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_CONF1_gas
O	-2.036730	1.436559	-1.659192
O	-1.006917	-0.527070	-1.377254
O	3.299353	0.900375	0.152347
C	-3.645955	-1.612459	-0.237514
C	-3.121171	-0.789364	0.890141
C	-3.218784	-0.190677	-0.518488
C	-5.140994	-1.838511	-0.274208
C	-2.869645	-2.797288	-0.759888
C	-1.819126	-1.049118	1.552502
C	-1.972535	0.172119	-1.220654
C	-1.156508	-0.153262	2.287136
C	0.109755	-0.503495	3.007204
C	-1.608788	1.263969	2.460762
C	-0.853724	1.982165	-2.246316
C	0.184331	2.283590	-1.201745
C	1.288266	1.455214	-1.061129
C	0.017627	3.364049	-0.342014
C	2.197746	1.676353	-0.035494
C	0.948563	3.600807	0.656846
C	2.032206	2.752880	0.825747
C	3.271189	-0.449453	-0.054019
C	4.482166	-1.040257	-0.391992
C	2.131724	-1.228281	0.109199
C	4.553745	-2.413473	-0.559522
C	2.218546	-2.600127	-0.073877
C	3.422763	-3.201825	-0.404501
H	-3.881709	-0.389697	1.555738
H	-4.020587	0.525909	-0.655754
H	-5.413685	-2.701511	0.335756
H	-5.482748	-2.028729	-1.293103
H	-5.695432	-0.979057	0.105477
H	-1.792936	-2.675215	-0.706555
H	-3.123402	-2.986288	-1.804040
H	-3.143745	-3.687309	-0.189842
H	-1.408994	-2.049745	1.463714
H	-0.007257	-0.366840	4.085494
H	0.930553	0.148649	2.698554
H	0.416951	-1.533564	2.830868
H	-1.815367	1.481259	3.511819
H	-2.499708	1.504520	1.884548
H	-0.820780	1.951524	2.146379
H	-1.188511	2.896086	-2.736619
H	-0.457583	1.312040	-3.011862
H	1.414657	0.618395	-1.734732
H	-0.840264	4.016128	-0.449631
H	0.824601	4.445211	1.322100
H	2.753907	2.922549	1.614081
H	5.360437	-0.420230	-0.515286
H	1.176124	-0.787186	0.358753
H	5.500778	-2.867355	-0.820371
H	1.324339	-3.198456	0.042917
H	3.479237	-4.272857	-0.543718

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	1.339868
O1	C14	1.428952
O2	C10	1.202417
O3	C18	1.360501
O3	C21	1.365802
C4	C5	1.491472
C4	C8	1.509752
C4	C7	1.512477
C4	C6	1.510922
C5	H27	1.086817
C5	C9	1.483750
C5	C6	1.533685
C6	C10	1.475735
C6	H28	1.084078
C7	H30	1.091387
C7	H29	1.091414
C7	H31	1.090974
C8	H32	1.084919
C8	H33	1.091039
C8	H34	1.091889
C9	H35	1.085056
C9	C11	1.334656
C11	C13	1.497747
C11	C12	1.498193
C12	H38	1.089269
C12	H37	1.092825
C12	H36	1.093195
C13	H41	1.092028
C13	H40	1.087946
C13	H39	1.092982
C14	H43	1.091813
C14	H42	1.089831
C14	C15	1.503178
C15	C17	1.390798
C15	C16	1.387318
C16	H44	1.081657
C16	C18	1.388518
C17	C19	1.385791
C17	H45	1.082943
C18	C20	1.388542
C19	C20	1.386286
C19	H46	1.082103
C20	H47	1.082179
C21	C23	1.389818
C21	C22	1.389151
C22	H48	1.082125
C22	C24	1.385248
C23	H49	1.081672
C23	C25	1.386729
C24	H50	1.082092
C24	C26	1.387318
C25	C26	1.386179
C25	H51	1.082241
C26	H52	1.081518

Total SCF energy

	Value	Units
Total Energy	-1117.84342848	Eh
Nuclear Repulsion	2399.03188462	Eh
Electronic Energy	-3516.87531310	Eh
One Electron Energy	-6287.10832357	Eh
Two Electron Energy	2770.23301047	Eh
Potential Energy	-2230.70614097	Eh
Kinetic Energy	1112.86271249	Eh
Virial Ratio	2.00447559
Dispersion correction	-0.031015668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.47587	16.73127	-0.74460
y	-8.80646	9.10231	0.29585
z	9.39828	-9.26213	0.13615
μ [Debye]			2.06575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84342848	Eh
Final Single Point Energy	-1117.87444415
Nuclear Repulsion	2399.03188462	Eh
Dispersion correction	-0.031015668	Eh

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