Cyphenothrin_RR_CONF124_water

Title:	Cyphenothrin_RR_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413536
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_CONF124_water
O	-1.096391	1.932608	-0.706589
O	0.655896	0.545012	-0.708680
O	-2.078211	-3.816093	0.140936
N	-4.099373	2.027966	-2.078378
C	1.452480	2.465911	1.679830
C	2.332212	2.719853	0.494723
C	0.836901	2.711778	0.304973
C	1.426403	1.087348	2.291332
C	1.254778	3.570206	2.686883
C	3.063268	4.001170	0.321133
C	0.179873	1.613953	-0.414146
C	4.337361	4.205263	0.665494
C	5.202358	3.157328	1.294656
C	5.000216	5.530061	0.442039
C	-1.892169	0.893093	-1.261568
C	-2.210494	-0.175527	-0.240822
C	-3.120166	1.548964	-1.711950
C	-1.984285	-1.505523	-0.558152
C	-2.705449	0.185711	1.007071
C	-2.243915	-2.483006	0.394212
C	-2.971840	-0.803165	1.940455
C	-2.735232	-2.137359	1.644538
C	-1.035004	-4.258725	-0.634965
C	-1.290733	-5.345063	-1.459336
C	0.236965	-3.703866	-0.562842
C	-0.260610	-5.884408	-2.216187
C	1.254229	-4.247799	-1.334585
C	1.013394	-5.336287	-2.162399
H	2.840154	1.834964	0.121166
H	0.354773	3.676828	0.191604
H	0.436537	0.851357	2.688073
H	1.707139	0.300888	1.593910
H	2.131237	1.046864	3.123809
H	2.075196	3.574405	3.407630
H	1.214683	4.556204	2.225462
H	0.327130	3.422462	3.242555
H	2.507863	4.826462	-0.115074
H	6.064800	2.933715	0.661682
H	5.605338	3.516486	2.244765
H	4.676999	2.223817	1.489174
H	5.871517	5.428075	-0.209915
H	4.324872	6.256582	-0.009259
H	5.366880	5.947503	1.383064
H	-1.414516	0.452805	-2.142620
H	-1.604052	-1.768321	-1.537808
H	-2.885910	1.224673	1.252548
H	-3.359721	-0.535189	2.913885
H	-2.934545	-2.907972	2.377929
H	-2.286405	-5.767700	-1.501957
H	0.442298	-2.859441	0.083134
H	-0.461545	-6.733181	-2.856371
H	2.244838	-3.816031	-1.280092
H	1.812914	-5.754324	-2.759092

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	1.347558
O1	C15	1.421920
O2	C11	1.206641
O3	C20	1.367014
O3	C23	1.373400
N4	C17	1.150026
C5	C7	1.526309
C5	C8	1.508327
C5	C6	1.497629
C5	C9	1.507551
C6	C7	1.507324
C6	H29	1.086544
C6	C10	1.485379
C7	H30	1.084722
C7	C11	1.467664
C8	H33	1.091535
C8	H32	1.087993
C8	H31	1.092213
C9	H34	1.092053
C9	H35	1.089362
C9	H36	1.091389
C10	C12	1.335497
C10	H37	1.086213
C12	C13	1.497409
C12	C14	1.498132
C13	H38	1.092916
C13	H39	1.092746
C13	H40	1.088707
C14	H41	1.092982
C14	H42	1.089767
C14	H43	1.092808
C15	C16	1.511688
C15	H44	1.094650
C15	C17	1.463211
C16	C19	1.390220
C16	C18	1.385914
C18	C20	1.389200
C18	H45	1.083220
C19	H46	1.082713
C19	C21	1.385657
C20	C22	1.387148
C21	H47	1.081586
C21	C22	1.386948
C22	H48	1.082327
C23	C25	1.389595
C23	C24	1.387485
C24	H49	1.082498
C24	C26	1.387397
C25	H50	1.082820
C25	C27	1.387904
C26	H51	1.081955
C26	C28	1.387954
C27	C28	1.388555
C27	H52	1.081989
C28	H53	1.081679

Solvation input


CPCM Dielectric	-0.03498548Eh
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	-1210.09225488	Eh
Nuclear Repulsion	2471.12944199	Eh
Electronic Energy	-3681.22169687	Eh
One Electron Energy	-6553.67933909	Eh
Two Electron Energy	2872.45764222	Eh
Potential Energy	-2414.79287598	Eh
Kinetic Energy	1204.70062109	Eh
Virial Ratio	2.00447550
Dispersion correction	-0.026338977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.87094	-30.91180	1.95914
y	20.39251	-20.23189	0.16062
z	15.62161	-14.36874	1.25288
μ [Debye]			5.92502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09225488	Eh
Final Single Point Energy	-1210.11859386
CPCM Dielectric	-0.03498548	Eh
Nuclear Repulsion	2471.12944199	Eh
Dispersion correction	-0.026338977	Eh

Report data

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