Cyphenothrin_RR_CONF550_gas

Title:	Cyphenothrin_RR_CONF550_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458510
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_CONF550_gas
O	-0.757951	1.073077	0.102215
O	-0.904951	3.248392	0.612824
O	-1.957477	-3.827699	-0.915135
N	-2.121347	0.428843	3.106954
C	1.692054	3.362573	-1.196881
C	2.040622	3.492110	0.245468
C	1.159170	2.342874	-0.199589
C	0.767906	4.377843	-1.822103
C	2.733817	2.831753	-2.153350
C	3.413296	3.232302	0.750052
C	-0.253243	2.321424	0.215469
C	3.714002	2.630740	1.901797
C	2.686259	2.108061	2.857883
C	5.138029	2.437884	2.326941
C	-2.096061	0.873076	0.527162
C	-2.665825	-0.301801	-0.225144
C	-2.106147	0.632093	1.976348
C	-2.007593	-1.525464	-0.196007
C	-3.839476	-0.149441	-0.945113
C	-2.527491	-2.595025	-0.909442
C	-4.360186	-1.232682	-1.640079
C	-3.707576	-2.450745	-1.633010
C	-0.609735	-3.958707	-0.717406
C	0.305873	-3.259243	-1.493750
C	-0.180265	-4.856173	0.246862
C	1.661275	-3.460770	-1.289352
C	1.179678	-5.057696	0.432887
C	2.104106	-4.358630	-0.327720
H	1.493951	4.274087	0.767757
H	1.625667	1.365870	-0.250055
H	0.042208	4.781151	-1.119906
H	1.353508	5.214220	-2.208119
H	0.221975	3.944803	-2.662471
H	2.259079	2.362155	-3.016183
H	3.362508	3.643695	-2.524534
H	3.386839	2.093109	-1.688752
H	4.229173	3.597577	0.132691
H	2.775834	1.024946	2.972927
H	2.836808	2.536350	3.851541
H	1.664832	2.329498	2.557699
H	5.842493	2.829332	1.594120
H	5.333274	2.934934	3.280144
H	5.361225	1.378853	2.477814
H	-2.701702	1.764178	0.338735
H	-1.098920	-1.640662	0.381704
H	-4.348069	0.805828	-0.965888
H	-5.277518	-1.121865	-2.202226
H	-4.102321	-3.296784	-2.179815
H	-0.036437	-2.565810	-2.251357
H	-0.908439	-5.392864	0.840517
H	2.375312	-2.916265	-1.893086
H	1.514973	-5.759898	1.184473
H	3.163424	-4.514524	-0.175391

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	1.351269
O1	C15	1.418139
O2	C11	1.200785
O3	C20	1.358099
O3	C23	1.368455
N4	C17	1.148831
C5	C7	1.522611
C5	C9	1.510587
C5	C6	1.489513
C5	C8	1.508551
C6	C7	1.515182
C6	C10	1.485375
C6	H29	1.087715
C7	H30	1.083837
C7	C11	1.472292
C8	H31	1.087371
C8	H33	1.091688
C8	H32	1.091542
C9	H35	1.091916
C9	H34	1.091045
C9	H36	1.089901
C10	C12	1.333723
C10	H37	1.086377
C12	C14	1.498597
C12	C13	1.497848
C13	H38	1.092885
C13	H40	1.087409
C13	H39	1.092453
C14	H42	1.092600
C14	H41	1.089279
C14	H43	1.092761
C15	C16	1.506961
C15	C17	1.469120
C15	H44	1.093786
C16	C19	1.385289
C16	C18	1.389773
C18	H45	1.082916
C18	C20	1.386811
C19	H46	1.082422
C19	C21	1.388354
C20	C22	1.391750
C21	C22	1.381893
C21	H47	1.081567
C22	H48	1.081943
C23	C25	1.385533
C23	C24	1.389352
C24	H49	1.082587
C24	C26	1.385462
C25	H50	1.081989
C25	C27	1.387322
C26	C28	1.388160
C26	H51	1.082049
C27	H52	1.081847
C27	C28	1.386284
C28	H53	1.081509

Total SCF energy

	Value	Units
Total Energy	-1210.08249988	Eh
Nuclear Repulsion	2482.78927422	Eh
Electronic Energy	-3692.87177410	Eh
One Electron Energy	-6576.52726652	Eh
Two Electron Energy	2883.65549242	Eh
Potential Energy	-2414.84948912	Eh
Kinetic Energy	1204.76698924	Eh
Virial Ratio	2.00441207
Dispersion correction	-0.025117784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.80668	-27.88891	0.91777
y	18.28110	-18.54389	-0.26280
z	-2.46567	0.94812	-1.51755
μ [Debye]			4.55709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08249988	Eh
Final Single Point Energy	-1210.10761766
Nuclear Repulsion	2482.78927422	Eh
Dispersion correction	-0.025117784	Eh

Report data

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