Cyphenothrin_RR_CONF7_water

Title:	Cyphenothrin_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413447
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_CONF7_water
O	-1.389087	1.583692	-1.230041
O	-1.088670	1.622105	0.982133
O	-1.314012	-3.424818	-0.589647
N	-4.013487	3.122936	0.257579
C	1.479376	3.244841	0.076998
C	1.867360	1.873890	0.537896
C	0.764227	2.024524	-0.489933
C	0.775666	4.161807	1.045941
C	2.372096	3.983328	-0.889594
C	3.133911	1.234602	0.124827
C	-0.623270	1.724722	-0.125897
C	4.062255	0.717550	0.935539
C	3.972676	0.690497	2.429904
C	5.300737	0.087010	0.374762
C	-2.747368	1.233857	-1.037682
C	-2.934071	-0.147967	-0.441869
C	-3.440673	2.282420	-0.279559
C	-2.024370	-1.140154	-0.781712
C	-4.019028	-0.447093	0.372357
C	-2.188208	-2.418658	-0.268357
C	-4.185048	-1.739195	0.849216
C	-3.266465	-2.730996	0.544447
C	0.036381	-3.197582	-0.479895
C	0.858931	-3.852201	-1.385743
C	0.575757	-2.395155	0.518639
C	2.234859	-3.697025	-1.292714
C	1.953104	-2.245540	0.594527
C	2.788515	-2.888742	-0.309070
H	1.514044	1.627630	1.533842
H	1.021433	1.784861	-1.515587
H	1.513337	4.790539	1.547919
H	0.081664	4.824155	0.524832
H	0.223491	3.632598	1.819696
H	3.183327	4.477040	-0.351020
H	2.818101	3.331491	-1.639331
H	1.807425	4.754595	-1.416140
H	3.318000	1.190965	-0.944586
H	3.074684	1.158694	2.827342
H	4.004286	-0.338970	2.796138
H	4.833409	1.198604	2.871814
H	5.316238	0.105762	-0.714568
H	6.197691	0.597565	0.734942
H	5.389484	-0.953923	0.697254
H	-3.177934	1.249088	-2.042908
H	-1.186478	-0.928866	-1.434654
H	-4.739255	0.314187	0.642875
H	-5.029930	-1.970463	1.483646
H	-3.383019	-3.734475	0.932579
H	0.425080	-4.478499	-2.154923
H	-0.060250	-1.892097	1.235905
H	2.874195	-4.207584	-2.000947
H	2.372831	-1.623593	1.374361
H	3.861312	-2.763901	-0.243173

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	1.351110
O1	C15	1.415738
O2	C11	1.206175
O3	C20	1.371059
O3	C23	1.373770
N4	C17	1.150261
C5	C6	1.497486
C5	C9	1.508845
C5	C7	1.523818
C5	C8	1.508272
C6	C10	1.477656
C6	H29	1.085074
C6	C7	1.515264
C7	C11	1.465453
C7	H30	1.084232
C8	H32	1.091741
C8	H33	1.087960
C8	H31	1.091533
C9	H35	1.088998
C9	H36	1.091310
C9	H34	1.091746
C10	H37	1.086019
C10	C12	1.336570
C12	C13	1.497292
C12	C14	1.498629
C13	H38	1.087913
C13	H39	1.093128
C13	H40	1.092849
C14	H41	1.089602
C14	H42	1.093125
C14	H43	1.093352
C15	C16	1.516341
C15	H44	1.093663
C15	C17	1.467960
C16	C19	1.389090
C16	C18	1.388339
C18	H45	1.083069
C18	C20	1.387425
C19	C21	1.387258
C19	H46	1.082337
C20	C22	1.385945
C21	C22	1.385766
C21	H47	1.081578
C22	H48	1.082221
C23	C24	1.387687
C23	C25	1.389923
C24	C26	1.387772
C24	H49	1.082642
C25	H50	1.082609
C25	C27	1.387526
C26	C28	1.388313
C26	H51	1.082134
C27	H52	1.082188
C27	C28	1.388563
C28	H53	1.082045

Solvation input


CPCM Dielectric	-0.03847802Eh
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	-1210.09299240	Eh
Nuclear Repulsion	2590.85154207	Eh
Electronic Energy	-3800.94453447	Eh
One Electron Energy	-6793.42046893	Eh
Two Electron Energy	2992.47593446	Eh
Potential Energy	-2414.78911022	Eh
Kinetic Energy	1204.69611782	Eh
Virial Ratio	2.00447986
Dispersion correction	-0.029458710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.88960	-32.00332	1.88628
y	10.86097	-11.61287	-0.75190
z	5.87871	-7.13695	-1.25824
μ [Debye]			6.07196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0929924	Eh
Final Single Point Energy	-1210.12245111
CPCM Dielectric	-0.03847802	Eh
Nuclear Repulsion	2590.85154207	Eh
Dispersion correction	-0.029458710	Eh

Report data

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