Cyphenothrin_RR_CONF272_gas

Title:	Cyphenothrin_RR_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420771
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_CONF272_gas
O	-1.086237	1.415498	-0.500205
O	-1.068354	3.421840	0.479486
O	-1.297956	-3.619050	-0.779684
N	-2.013361	0.975513	2.743654
C	1.639236	3.920302	-0.996936
C	1.990905	3.030727	0.147176
C	0.837842	2.656980	-0.779006
C	1.048715	5.281056	-0.714760
C	2.527573	3.902623	-2.219698
C	3.218880	2.194575	0.163137
C	-0.516162	2.606274	-0.204517
C	3.287628	0.924541	0.566375
C	2.113068	0.138398	1.062718
C	4.584688	0.173381	0.549080
C	-2.303576	1.096364	0.143465
C	-2.721485	-0.275277	-0.327507
C	-2.127509	1.065317	1.604030
C	-1.779942	-1.297953	-0.330325
C	-4.028092	-0.516253	-0.714019
C	-2.159884	-2.571916	-0.719633
C	-4.395630	-1.797586	-1.105734
C	-3.472828	-2.825444	-1.108308
C	-0.113983	-3.574030	-0.093525
C	1.061949	-3.710214	-0.812840
C	-0.089205	-3.451170	1.289835
C	2.274789	-3.739578	-0.138591
C	1.128725	-3.471395	1.950359
C	2.312889	-3.618138	1.241673
H	1.666729	3.403262	1.116637
H	1.055144	1.843497	-1.461408
H	0.478936	5.315740	0.209251
H	1.853415	6.014866	-0.641949
H	0.389025	5.595885	-1.524968
H	3.374998	4.577948	-2.086792
H	2.925613	2.910741	-2.433664
H	1.974311	4.236576	-3.098780
H	4.133591	2.680440	-0.165093
H	2.337171	-0.312378	2.031755
H	1.212621	0.734485	1.183008
H	1.887786	-0.693171	0.389279
H	4.495496	-0.742307	-0.040788
H	5.399762	0.764950	0.134622
H	4.870714	-0.134378	1.557671
H	-3.078353	1.834948	-0.086757
H	-0.759354	-1.095725	-0.032103
H	-4.758421	0.282660	-0.710605
H	-5.414807	-1.996225	-1.408343
H	-3.755131	-3.825443	-1.410030
H	1.021585	-3.805321	-1.889819
H	-1.011893	-3.344309	1.845522
H	3.192791	-3.855853	-0.698896
H	1.148946	-3.376307	3.027703
H	3.259565	-3.638018	1.764416

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	1.352910
O1	C15	1.413532
O2	C11	1.199135
O3	C20	1.357577
O3	C23	1.369172
N4	C17	1.148842
C5	C9	1.511490
C5	C6	1.491311
C5	C8	1.509964
C5	C7	1.511856
C6	C10	1.485708
C6	H29	1.087992
C6	C7	1.525469
C7	H30	1.083811
C7	C11	1.471712
C8	H33	1.091213
C8	H31	1.086116
C8	H32	1.091476
C9	H34	1.091722
C9	H35	1.089976
C9	H36	1.091058
C10	H37	1.086506
C10	C12	1.334284
C12	C13	1.497988
C12	C14	1.498968
C13	H39	1.086552
C13	H38	1.091995
C13	H40	1.093517
C14	H41	1.092879
C14	H43	1.092603
C14	H42	1.089071
C15	C16	1.509259
C15	H44	1.094892
C15	C17	1.471466
C16	C18	1.390100
C16	C19	1.383721
C18	C20	1.385243
C18	H45	1.082327
C19	C21	1.389366
C19	H46	1.082430
C20	C22	1.392540
C21	C22	1.381326
C21	H47	1.081550
C22	H48	1.082002
C23	C25	1.389026
C23	C24	1.385199
C24	C26	1.387968
C24	H49	1.081923
C25	H50	1.082386
C25	C27	1.385660
C26	H51	1.081753
C26	C28	1.386120
C27	H52	1.081721
C27	C28	1.387809
C28	H53	1.081596

Total SCF energy

	Value	Units
Total Energy	-1210.07932519	Eh
Nuclear Repulsion	2569.66220385	Eh
Electronic Energy	-3779.74152904	Eh
One Electron Energy	-6750.33985046	Eh
Two Electron Energy	2970.59832142	Eh
Potential Energy	-2414.85781502	Eh
Kinetic Energy	1204.77848982	Eh
Virial Ratio	2.00439984
Dispersion correction	-0.029546503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.32882	-25.64819	0.68063
y	12.55446	-13.14285	-0.58839
z	-4.31395	2.98603	-1.32792
μ [Debye]			4.07706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07932519	Eh
Final Single Point Energy	-1210.1088717
Nuclear Repulsion	2569.66220385	Eh
Dispersion correction	-0.029546503	Eh

Report data

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