Cyphenothrin_RR_CONF41_water

Title:	Cyphenothrin_RR_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413468
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_CONF41_water
O	-1.172391	1.773926	0.201351
O	-1.387415	2.045866	-2.000717
O	-1.425203	-3.363764	0.088410
N	-3.169211	1.580557	2.811856
C	1.460052	3.314942	-0.082654
C	1.724983	1.844145	0.007778
C	0.749009	2.362388	-1.033494
C	0.727233	3.991186	1.050626
C	2.493401	4.209184	-0.724964
C	2.987793	1.224732	-0.451992
C	-0.688141	2.059491	-1.015320
C	3.844308	0.544436	0.316227
C	3.667614	0.323241	1.786871
C	5.075629	-0.077661	-0.268485
C	-2.544461	1.416328	0.279098
C	-2.801480	0.014262	-0.222282
C	-2.879852	1.518922	1.700470
C	-1.959044	-1.016127	0.176305
C	-3.876917	-0.231576	-1.062676
C	-2.196262	-2.299516	-0.293124
C	-4.114248	-1.526187	-1.502680
C	-3.273006	-2.561992	-1.130173
C	-0.062571	-3.215190	0.197022
C	0.680758	-2.544965	-0.766933
C	0.556788	-3.820967	1.280002
C	2.060976	-2.487371	-0.636086
C	1.939112	-3.763519	1.392560
C	2.695705	-3.096453	0.439210
H	1.260414	1.366348	0.863447
H	1.124787	2.393178	-2.050434
H	0.116471	3.312015	1.640373
H	1.456146	4.438206	1.729124
H	0.087124	4.796059	0.684691
H	2.036454	5.144198	-1.053616
H	3.276077	4.458931	-0.006174
H	2.970672	3.752096	-1.590939
H	3.222738	1.333393	-1.506979
H	4.577517	0.600782	2.323817
H	2.845742	0.889434	2.219819
H	3.495281	-0.735039	2.000846
H	5.979252	0.336740	0.185890
H	5.099502	-1.153039	-0.071844
H	5.140530	0.069457	-1.346343
H	-3.175220	2.132667	-0.257207
H	-1.130375	-0.822376	0.847281
H	-4.522733	0.579777	-1.372688
H	-4.949766	-1.728202	-2.159032
H	-3.448143	-3.569676	-1.484414
H	0.197238	-2.080589	-1.617130
H	-0.036969	-4.337978	2.023094
H	2.642824	-1.970710	-1.388280
H	2.423012	-4.239224	2.235393
H	3.772847	-3.052952	0.530933

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	C15	1.420034
O1	C11	1.340274
O2	C11	1.208378
O3	C20	1.368475
O3	C23	1.375004
N4	C17	1.150090
C5	C7	1.522182
C5	C6	1.497201
C5	C9	1.509980
C5	C8	1.509521
C6	C7	1.518337
C6	H29	1.084566
C6	C10	1.479780
C7	H30	1.084585
C7	C11	1.468835
C8	H33	1.091544
C8	H31	1.087247
C8	H32	1.091559
C9	H36	1.089325
C9	H34	1.091359
C9	H35	1.091611
C10	H37	1.086280
C10	C12	1.336630
C12	C13	1.497645
C12	C14	1.498347
C13	H38	1.092366
C13	H40	1.093362
C13	H39	1.087884
C14	H42	1.093469
C14	H41	1.093032
C14	H43	1.089786
C15	C17	1.464005
C15	H44	1.094816
C15	C16	1.511036
C16	C19	1.386818
C16	C18	1.389342
C18	C20	1.386984
C18	H45	1.083716
C19	H46	1.082349
C19	C21	1.387785
C20	C22	1.388856
C21	C22	1.385403
C21	H47	1.081526
C22	H48	1.082399
C23	C25	1.386873
C23	C24	1.389586
C24	H49	1.082715
C24	C26	1.387602
C25	H50	1.082605
C25	C27	1.388088
C26	H51	1.082258
C26	C28	1.389289
C27	C28	1.387907
C27	H52	1.082045
C28	H53	1.081915

Solvation input


CPCM Dielectric	-0.03738189Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09171884	Eh
Nuclear Repulsion	2597.35515688	Eh
Electronic Energy	-3807.44687572	Eh
One Electron Energy	-6805.86043071	Eh
Two Electron Energy	2998.41355499	Eh
Potential Energy	-2414.79041652	Eh
Kinetic Energy	1204.69869768	Eh
Virial Ratio	2.00447666
Dispersion correction	-0.030020915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.13761	-30.49538	1.64223
y	11.46895	-11.33627	0.13268
z	0.87009	-1.59601	-0.72592
μ [Debye]			4.57629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09171884	Eh
Final Single Point Energy	-1210.12173975
CPCM Dielectric	-0.03738189	Eh
Nuclear Repulsion	2597.35515688	Eh
Dispersion correction	-0.030020915	Eh

Report data

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