Phenothrin_RS_CONF298_gas

Title:	Phenothrin_RS_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417108
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_CONF298_gas
O	-1.614479	2.015494	0.099780
O	-0.677136	0.172996	0.955536
O	3.747147	0.888761	-1.178455
C	-2.856468	-1.379954	-0.596588
C	-3.456382	-1.066832	0.731644
C	-2.821349	0.051782	-0.100336
C	-3.815045	-1.631794	-1.737792
C	-1.597966	-2.207077	-0.702513
C	-2.870973	-1.531446	2.010297
C	-1.587701	0.705165	0.377494
C	-3.261478	-1.129218	3.220233
C	-2.645061	-1.696984	4.462241
C	-4.310148	-0.085059	3.454142
C	-0.472334	2.787988	0.474737
C	0.620454	2.687034	-0.551610
C	1.685380	1.815982	-0.365268
C	0.557959	3.457442	-1.709282
C	2.669155	1.708728	-1.339868
C	1.552067	3.356635	-2.667738
C	2.608937	2.476022	-2.492595
C	3.568800	-0.422948	-0.850756
C	4.631402	-1.049654	-0.211941
C	2.420015	-1.138824	-1.165954
C	4.543942	-2.394293	0.107296
C	2.345527	-2.483023	-0.832505
C	3.400459	-3.118893	-0.197207
H	-4.540745	-1.004652	0.735072
H	-3.517497	0.728430	-0.582350
H	-4.727977	-1.041941	-1.644839
H	-4.104999	-2.683642	-1.769351
H	-3.355994	-1.383565	-2.696333
H	-1.856277	-3.267781	-0.679355
H	-0.877264	-2.013848	0.086064
H	-1.101142	-2.012912	-1.655551
H	-2.081839	-2.272012	1.951315
H	-1.897829	-2.456578	4.237145
H	-3.402346	-2.149373	5.107847
H	-2.159852	-0.914429	5.050962
H	-5.156074	-0.495546	4.011658
H	-4.693249	0.352998	2.534678
H	-3.906721	0.729543	4.060799
H	-0.113493	2.493034	1.462071
H	-0.839927	3.812091	0.539000
H	1.737496	1.210262	0.530361
H	-0.268430	4.141535	-1.857760
H	1.504151	3.961918	-3.563175
H	3.388069	2.384433	-3.237813
H	5.519176	-0.478778	0.026634
H	1.585518	-0.661437	-1.661974
H	5.375555	-2.876111	0.604504
H	1.447571	-3.035144	-1.077795
H	3.332387	-4.167331	0.059093

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	1.339703
O1	C14	1.428928
O2	C10	1.202691
O3	C18	1.363989
O3	C21	1.363736
C4	C7	1.511503
C4	C8	1.509695
C4	C6	1.515707
C4	C5	1.490685
C5	H27	1.086150
C5	C6	1.531912
C5	C9	1.481055
C6	C10	1.475506
C6	H28	1.083887
C7	H31	1.091396
C7	H30	1.091537
C7	H29	1.090877
C8	H32	1.091950
C8	H34	1.092161
C8	H33	1.085635
C9	C11	1.333502
C9	H35	1.083812
C11	C13	1.498229
C11	C12	1.498303
C12	H37	1.093135
C12	H36	1.089039
C12	H38	1.092892
C13	H41	1.092869
C13	H40	1.088152
C13	H39	1.093121
C14	H43	1.089973
C14	C15	1.502586
C14	H42	1.091143
C15	C16	1.388352
C15	C17	1.391991
C16	C18	1.388943
C16	H44	1.082481
C17	C19	1.384576
C17	H45	1.083027
C18	C20	1.386054
C19	C20	1.386769
C19	H46	1.081883
C20	H47	1.082028
C21	C23	1.389797
C21	C22	1.389233
C22	C24	1.384780
C22	H48	1.082109
C23	C25	1.386942
C23	H49	1.081813
C24	C26	1.387559
C24	H50	1.082102
C25	C26	1.385935
C25	H51	1.082280
C26	H52	1.081455

Total SCF energy

	Value	Units
Total Energy	-1117.84409366	Eh
Nuclear Repulsion	2295.78598203	Eh
Electronic Energy	-3413.63007568	Eh
One Electron Energy	-6080.61151032	Eh
Two Electron Energy	2666.98143464	Eh
Potential Energy	-2230.70323985	Eh
Kinetic Energy	1112.85914619	Eh
Virial Ratio	2.00447941
Dispersion correction	-0.025754938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.81077	22.94286	-0.86791
y	-12.84027	13.01725	0.17698
z	9.88268	-9.99087	-0.10819
μ [Debye]			2.26818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84409366	Eh
Final Single Point Energy	-1117.86984859
Nuclear Repulsion	2295.78598203	Eh
Dispersion correction	-0.025754938	Eh

Report data

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