Cyphenothrin_RS_CONF39_water

Title:	Cyphenothrin_RS_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420119
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF39_water
O	-2.413382	2.850149	-1.938843
O	-1.810075	-1.723292	0.919570
O	-1.255615	0.422145	1.223749
O	3.790170	-0.969899	-0.776752
N	-0.742337	-4.542425	2.280376
C	-3.583736	1.148097	-0.578843
C	-4.342407	0.854769	0.667248
C	-3.328088	-0.159503	0.156995
C	-2.570812	2.246407	-0.655589
C	-1.299937	2.151357	-1.375713
C	-4.087607	1.627123	1.937028
C	-5.784049	0.433206	0.515374
C	-2.043272	-0.398325	0.821704
C	-0.162030	3.026789	-0.925309
C	-0.888403	0.897316	-2.097937
C	-0.506803	-2.123782	1.319054
C	0.440360	-2.125018	0.142157
C	-0.660338	-3.476772	1.855554
C	1.669112	-1.492722	0.249189
C	0.065484	-2.758967	-1.038598
C	2.533174	-1.507192	-0.840420
C	0.935513	-2.756866	-2.115243
C	2.169617	-2.128656	-2.024546
C	3.986923	0.240695	-0.157703
C	3.128509	1.313015	-0.361365
C	5.119613	0.373618	0.631154
C	3.414519	2.529960	0.240243
C	5.398178	1.600122	1.217993
C	4.547566	2.680513	1.029135
H	-4.128547	0.998705	-1.505583
H	-3.753780	-1.043873	-0.300975
H	-2.611518	2.970011	0.157724
H	-4.356857	1.021592	2.803689
H	-3.058683	1.951263	2.069521
H	-4.715494	2.519573	1.952892
H	-6.434495	1.309459	0.496703
H	-6.097115	-0.196735	1.349545
H	-5.949474	-0.123912	-0.407235
H	0.494822	3.283797	-1.758418
H	0.434838	2.502246	-0.179205
H	-0.519761	3.952267	-0.473120
H	-0.172225	0.332931	-1.499113
H	-0.391129	1.150966	-3.036227
H	-1.728792	0.243431	-2.328331
H	-0.118038	-1.497213	2.127388
H	1.951643	-1.008876	1.176689
H	-0.893076	-3.255539	-1.119626
H	0.653459	-3.246492	-3.037486
H	2.850949	-2.128138	-2.865558
H	2.251600	1.208183	-0.988767
H	5.779146	-0.472080	0.778647
H	2.747366	3.367488	0.081385
H	6.283228	1.705833	1.831474
H	4.766121	3.633634	1.491543

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	C10	1.430100
O1	C9	1.426895
O2	C13	1.348887
O2	C16	1.420738
O3	C13	1.206323
O4	C24	1.373853
O4	C21	1.368494
N5	C18	1.150136
C6	C7	1.488075
C6	C9	1.496058
C6	H30	1.085350
C6	C8	1.522048
C7	C11	1.507911
C7	C8	1.522481
C7	C12	1.509673
C8	C13	1.466160
C8	H31	1.083079
C9	C10	1.463809
C9	H32	1.089375
C10	C15	1.504522
C10	C14	1.504685
C11	H34	1.086879
C11	H35	1.091311
C11	H33	1.090993
C12	H38	1.090391
C12	H37	1.091182
C12	H36	1.091443
C14	H39	1.091594
C14	H40	1.089985
C14	H41	1.090393
C15	H43	1.091791
C15	H44	1.089450
C15	H42	1.090886
C16	C18	1.463553
C16	H45	1.094135
C16	C17	1.510697
C17	C19	1.386032
C17	C20	1.391620
C19	H46	1.083599
C19	C21	1.390705
C20	C22	1.384240
C20	H47	1.082583
C21	C23	1.385838
C22	C23	1.387763
C22	H48	1.081582
C23	H49	1.082365
C24	C25	1.388605
C24	C26	1.386705
C25	C27	1.387332
C25	H50	1.083325
C26	C28	1.387909
C26	H51	1.082563
C27	C29	1.388817
C27	H52	1.082489
C28	H53	1.082057
C28	C29	1.387967
C29	H54	1.081678

Solvation input


CPCM Dielectric	-0.04138858Eh
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	-1285.31741148	Eh
Nuclear Repulsion	2783.13092319	Eh
Electronic Energy	-4068.44833467	Eh
One Electron Energy	-7279.77572161	Eh
Two Electron Energy	3211.32738694	Eh
Potential Energy	-2564.98736755	Eh
Kinetic Energy	1279.66995607	Eh
Virial Ratio	2.00441321
Dispersion correction	-0.032109227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.44652	15.07407	-0.37246
y	18.49682	-17.55986	0.93696
z	-3.15589	2.91162	-0.24426
μ [Debye]			2.63696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31741148	Eh
Final Single Point Energy	-1285.34952071
CPCM Dielectric	-0.04138858	Eh
Nuclear Repulsion	2783.13092319	Eh
Dispersion correction	-0.032109227	Eh

Report data

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