Phenothrin_RS_CONF55_gas

Title:	Phenothrin_RS_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417079
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_CONF55_gas
O	-1.747747	1.131254	-0.498654
O	-3.764042	1.692910	0.266833
O	3.330371	0.873106	0.021188
C	-2.702585	-1.663417	-1.048353
C	-2.546752	-1.675671	0.436496
C	-3.367471	-0.574591	-0.236760
C	-3.668251	-2.665403	-1.642502
C	-1.517661	-1.407622	-1.948442
C	-1.252059	-1.405299	1.112575
C	-2.998148	0.854818	-0.132031
C	-1.125365	-0.867345	2.326991
C	0.220312	-0.694106	2.963630
C	-2.287541	-0.405932	3.152818
C	-1.300526	2.471566	-0.322498
C	0.145190	2.530088	-0.718295
C	1.054620	1.635219	-0.164340
C	0.590775	3.494981	-1.611735
C	2.393103	1.703522	-0.521066
C	1.935397	3.568476	-1.945453
C	2.841649	2.668692	-1.412521
C	3.077591	-0.459322	0.148648
C	2.318230	-1.172626	-0.771475
C	3.660150	-1.108449	1.229317
C	2.135401	-2.535277	-0.591312
C	3.476373	-2.472580	1.390500
C	2.706814	-3.192369	0.488168
H	-3.172544	-2.395926	0.958461
H	-4.439904	-0.682107	-0.120000
H	-4.519354	-2.851703	-0.986320
H	-3.172658	-3.621860	-1.818754
H	-4.059473	-2.311072	-2.597831
H	-1.064498	-2.363490	-2.221168
H	-0.745974	-0.790804	-1.499154
H	-1.833335	-0.920701	-2.872369
H	-0.350083	-1.716320	0.593739
H	1.025655	-1.076629	2.337382
H	0.268861	-1.215050	3.923369
H	0.424109	0.359256	3.175286
H	-2.157189	0.634519	3.458944
H	-2.360170	-0.990710	4.073288
H	-3.240634	-0.478656	2.633743
H	-1.429119	2.771414	0.721529
H	-1.895859	3.158153	-0.929428
H	0.713711	0.883930	0.538765
H	-0.112839	4.191047	-2.050864
H	2.278065	4.322797	-2.641050
H	3.890143	2.708126	-1.676163
H	1.873035	-0.675141	-1.623258
H	4.251707	-0.540443	1.935252
H	1.540851	-3.085330	-1.309151
H	3.930716	-2.972545	2.235649
H	2.557275	-4.254938	0.621548

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	1.423894
O1	C10	1.332041
O2	C10	1.203364
O3	C18	1.364588
O3	C21	1.362170
C4	C5	1.493054
C4	C7	1.513109
C4	C8	1.509846
C4	C6	1.512051
C5	H27	1.087580
C5	C9	1.485400
C5	C6	1.529454
C6	H28	1.084115
C6	C10	1.480060
C7	H31	1.091448
C7	H30	1.091553
C7	H29	1.090715
C8	H34	1.091047
C8	H32	1.092438
C8	H33	1.085276
C9	C11	1.334261
C9	H35	1.086041
C11	C13	1.498514
C11	C12	1.498722
C12	H36	1.089536
C12	H37	1.093087
C12	H38	1.093573
C13	H39	1.092357
C13	H41	1.087710
C13	H40	1.092934
C14	H43	1.092789
C14	H42	1.093818
C14	C15	1.500058
C15	C17	1.388452
C15	C16	1.390942
C16	C18	1.386887
C16	H44	1.083979
C17	H45	1.082781
C17	C19	1.387364
C18	C20	1.388322
C19	H46	1.081793
C19	C20	1.383807
C20	H47	1.081851
C21	C23	1.388736
C21	C22	1.389985
C22	C24	1.386616
C22	H48	1.082231
C23	H49	1.082088
C23	C25	1.385860
C24	H50	1.082285
C24	C26	1.386925
C25	H51	1.081975
C25	C26	1.387271
C26	H52	1.081298

Total SCF energy

	Value	Units
Total Energy	-1117.84174095	Eh
Nuclear Repulsion	2398.01760083	Eh
Electronic Energy	-3515.85934178	Eh
One Electron Energy	-6284.38849176	Eh
Two Electron Energy	2768.52914998	Eh
Potential Energy	-2230.69922132	Eh
Kinetic Energy	1112.85748037	Eh
Virial Ratio	2.00447880
Dispersion correction	-0.031750960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.01291	11.50664	0.49374
y	-13.32130	12.68648	-0.63483
z	4.29834	-4.48895	-0.19062
μ [Debye]			2.10082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84174095	Eh
Final Single Point Energy	-1117.87349191
Nuclear Repulsion	2398.01760083	Eh
Dispersion correction	-0.031750960	Eh

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