Cyphenothrin_RR_CONF403_gas

Title:	Cyphenothrin_RR_CONF403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458456
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF403_gas
O	-0.860930	1.507942	0.351560
O	0.759449	0.900810	-1.076622
O	-1.249516	-3.864322	0.215341
N	-3.749651	2.736849	-0.693127
C	2.570709	1.347317	1.452318
C	2.680759	2.526315	0.547823
C	1.306722	2.038359	0.957912
C	2.954687	-0.015947	0.930671
C	2.855437	1.524333	2.924654
C	3.175568	3.842155	1.028810
C	0.425314	1.417221	-0.043492
C	2.649691	5.030330	0.727171
C	1.451930	5.211243	-0.153922
C	3.239839	6.299530	1.262544
C	-1.858847	0.943978	-0.492993
C	-2.342560	-0.367243	0.079530
C	-2.919617	1.948345	-0.598275
C	-1.586807	-1.506182	-0.183357
C	-3.462725	-0.439645	0.893560
C	-1.961274	-2.719208	0.377752
C	-3.828127	-1.660185	1.442884
C	-3.087309	-2.799182	1.189488
C	-0.494538	-4.056572	-0.909001
C	-1.055468	-3.979292	-2.177091
C	0.838839	-4.396012	-0.744297
C	-0.265808	-4.244373	-3.284564
C	1.615850	-4.668098	-1.860631
C	1.069743	-4.589956	-3.132435
H	2.942612	2.277387	-0.478321
H	0.789074	2.632251	1.702181
H	2.811427	-0.116449	-0.142099
H	4.009109	-0.200880	1.143324
H	2.377919	-0.801299	1.422767
H	3.921319	1.402110	3.127394
H	2.559400	2.507048	3.291246
H	2.320354	0.774814	3.509684
H	4.059677	3.817493	1.659941
H	1.088353	4.280952	-0.582714
H	0.628967	5.673303	0.397191
H	1.685912	5.885538	-0.981018
H	3.567933	6.953207	0.450795
H	2.499253	6.863496	1.835058
H	4.095171	6.114168	1.910899
H	-1.455659	0.781382	-1.497100
H	-0.708267	-1.438638	-0.813920
H	-4.056336	0.441930	1.096628
H	-4.705643	-1.724063	2.072054
H	-3.369872	-3.753518	1.613815
H	-2.100398	-3.722929	-2.297584
H	1.256408	-4.454509	0.252190
H	-0.701604	-4.187446	-4.273119
H	2.655625	-4.937814	-1.731856
H	1.679105	-4.800835	-4.000596

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	1.348599
O1	C15	1.423785
O2	C11	1.202366
O3	C20	1.358036
O3	C23	1.367880
N4	C17	1.148778
C5	C7	1.523036
C5	C9	1.510026
C5	C8	1.509319
C5	C6	1.490053
C6	H29	1.087890
C6	C10	1.485806
C6	C7	1.514679
C7	H30	1.083791
C7	C11	1.471565
C8	H31	1.086950
C8	H32	1.091434
C8	H33	1.091603
C9	H34	1.091855
C9	H36	1.091033
C9	H35	1.089842
C10	H37	1.086546
C10	C12	1.333901
C12	C13	1.497894
C12	C14	1.498589
C13	H40	1.092478
C13	H38	1.086965
C13	H39	1.092929
C14	H43	1.089181
C14	H42	1.092839
C14	H41	1.092646
C15	C16	1.510318
C15	H44	1.094180
C15	C17	1.464606
C16	C19	1.386599
C16	C18	1.391925
C18	H45	1.083515
C18	C20	1.387984
C19	H46	1.082028
C19	C21	1.387441
C20	C22	1.390419
C21	C22	1.382149
C21	H47	1.081651
C22	H48	1.081967
C23	C25	1.385728
C23	C24	1.388765
C24	H49	1.082645
C24	C26	1.385759
C25	C27	1.387076
C25	H50	1.082022
C26	C28	1.387900
C26	H51	1.081850
C27	C28	1.386299
C27	H52	1.081879
C28	H53	1.081432

Total SCF energy

	Value	Units
Total Energy	-1210.08305486	Eh
Nuclear Repulsion	2484.49949609	Eh
Electronic Energy	-3694.58255095	Eh
One Electron Energy	-6579.99181638	Eh
Two Electron Energy	2885.40926542	Eh
Potential Energy	-2414.84586515	Eh
Kinetic Energy	1204.76281029	Eh
Virial Ratio	2.00441601
Dispersion correction	-0.025733915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.98449	-24.85239	1.13209
y	19.27731	-19.88504	-0.60774
z	8.53181	-8.07469	0.45712
μ [Debye]			3.46650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08305486	Eh
Final Single Point Energy	-1210.10878877
Nuclear Repulsion	2484.49949609	Eh
Dispersion correction	-0.025733915	Eh

Report data

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