Cyphenothrin_RR_CONF326_gas

Title:	Cyphenothrin_RR_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420748
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF326_gas
O	-0.801105	1.803366	-0.157647
O	0.575930	0.494430	-1.334164
O	-1.356078	-3.938711	-0.075108
N	-4.051059	2.285870	0.037614
C	1.476393	3.881856	-0.380913
C	1.374127	3.296573	0.985962
C	1.487942	2.369920	-0.211366
C	0.281122	4.591986	-0.970431
C	2.791081	4.478052	-0.826371
C	2.478683	3.371864	1.975582
C	0.410691	1.460148	-0.640152
C	2.692159	2.482495	2.946117
C	1.851751	1.257700	3.139677
C	3.807328	2.655728	3.931769
C	-1.876762	0.924826	-0.459474
C	-1.808906	-0.335289	0.368828
C	-3.090928	1.693586	-0.176656
C	-1.642437	-1.552485	-0.269353
C	-1.856936	-0.263274	1.755574
C	-1.502799	-2.710601	0.485437
C	-1.732248	-1.425916	2.497613
C	-1.546767	-2.648174	1.871179
C	-0.663380	-4.099868	-1.243040
C	-1.132846	-5.069100	-2.117690
C	0.487986	-3.380052	-1.538367
C	-0.442565	-5.322167	-3.292531
C	1.159888	-3.635902	-2.723628
C	0.702505	-4.604431	-3.604492
H	0.377581	3.342196	1.415973
H	2.458497	1.912231	-0.363687
H	0.259489	4.487840	-2.056746
H	-0.668203	4.236942	-0.577655
H	0.345242	5.658048	-0.745701
H	2.864279	4.470966	-1.914875
H	2.873890	5.515821	-0.496860
H	3.651571	3.936020	-0.434842
H	3.132818	4.236728	1.915646
H	2.464953	0.354998	3.081329
H	1.396227	1.257275	4.133284
H	1.051732	1.160940	2.408429
H	4.484745	1.798433	3.913450
H	4.394101	3.551918	3.734199
H	3.421727	2.725393	4.951905
H	-1.880170	0.669349	-1.524115
H	-1.595334	-1.592601	-1.349852
H	-1.993650	0.688381	2.253564
H	-1.770343	-1.382305	3.577705
H	-1.437495	-3.556637	2.448552
H	-2.029654	-5.621591	-1.869998
H	0.858268	-2.618069	-0.864934
H	-0.809944	-6.080775	-3.970877
H	2.050882	-3.067571	-2.954624
H	1.234358	-4.798106	-4.525994

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	C11	1.348725
O1	C15	1.421257
O2	C11	1.200653
O3	C20	1.357937
O3	C23	1.367431
N4	C17	1.148287
C5	C7	1.521457
C5	C9	1.510724
C5	C6	1.490423
C5	C8	1.510129
C6	C7	1.518300
C6	C10	1.484945
C6	H29	1.086322
C7	C11	1.473775
C7	H30	1.083816
C8	H31	1.091510
C8	H33	1.091377
C8	H32	1.086990
C9	H34	1.090985
C9	H35	1.091970
C9	H36	1.089742
C10	H37	1.086036
C10	C12	1.333599
C12	C14	1.498373
C12	C13	1.497957
C13	H39	1.093049
C13	H40	1.088171
C13	H38	1.092837
C14	H43	1.092803
C14	H42	1.089263
C14	H41	1.092787
C15	C16	1.509496
C15	C17	1.464642
C15	H44	1.094870
C16	C19	1.389445
C16	C18	1.384396
C18	C20	1.389403
C18	H45	1.082269
C19	H46	1.082743
C19	C21	1.384885
C20	C22	1.387844
C21	H47	1.081643
C21	C22	1.385907
C22	H48	1.081945
C23	C24	1.387379
C23	C25	1.389603
C24	H49	1.082064
C24	C26	1.385923
C25	H50	1.082238
C25	C27	1.386274
C26	H51	1.081946
C26	C28	1.386957
C27	H52	1.081772
C27	C28	1.386784
C28	H53	1.081454

Total SCF energy

	Value	Units
Total Energy	-1210.07963356	Eh
Nuclear Repulsion	2517.59389220	Eh
Electronic Energy	-3727.67352576	Eh
One Electron Energy	-6646.06468659	Eh
Two Electron Energy	2918.39116082	Eh
Potential Energy	-2414.85646019	Eh
Kinetic Energy	1204.77682663	Eh
Virial Ratio	2.00440148
Dispersion correction	-0.027446995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.29983	-22.84766	1.45217
y	20.19589	-20.22110	-0.02520
z	9.29422	-9.01498	0.27924
μ [Debye]			3.75928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07963356	Eh
Final Single Point Energy	-1210.10708056
Nuclear Repulsion	2517.5938922	Eh
Dispersion correction	-0.027446995	Eh

Report data

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