Cyhalothrin_CONF283_water

Title:	Cyhalothrin_CONF283_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456035
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF283_water
Cl	2.862141	0.699530	1.052962
F	4.819155	-2.646486	1.246109
F	4.654158	-1.061727	2.691860
F	5.537574	-0.673955	0.775116
O	-1.724436	-1.295625	0.157675
O	-2.129143	-3.427951	-0.346287
O	-2.165647	3.720167	-0.148122
N	-4.533130	-1.398019	-1.762678
C	0.726292	-1.933002	-1.721497
C	1.084707	-1.504870	-0.318918
C	0.093036	-2.625810	-0.535117
C	-0.065782	-0.960483	-2.559156
C	1.694447	-2.757497	-2.532657
C	2.392115	-1.835050	0.251736
C	-1.348071	-2.514412	-0.237637
C	3.217086	-0.980244	0.843650
C	-3.105134	-1.062577	0.405077
C	4.558074	-1.348353	1.390027
C	-3.228312	0.364544	0.873212
C	-3.887697	-1.271802	-0.819060
C	-2.673465	1.372537	0.092320
C	-3.849392	0.655191	2.075919
C	-2.709819	2.679899	0.548482
C	-3.908710	1.977085	2.502400
C	-3.334161	2.988754	1.754024
C	-1.247119	3.438054	-1.139061
C	-1.562316	3.780228	-2.442717
C	-0.028659	2.850858	-0.823504
C	-0.638706	3.530438	-3.450142
C	0.879836	2.597546	-1.839665
C	0.577862	2.933091	-3.154114
H	0.672916	-0.545796	-0.027621
H	0.458266	-3.631905	-0.360801
H	-0.724250	-1.492583	-3.247204
H	-0.671728	-0.273364	-1.971953
H	0.617592	-0.357193	-3.158245
H	2.436966	-2.114963	-3.007844
H	2.222614	-3.503475	-1.940695
H	1.159922	-3.287393	-3.322181
H	2.718229	-2.865089	0.174335
H	-3.488212	-1.748342	1.166215
H	-2.212851	1.130060	-0.857636
H	-4.274682	-0.137094	2.677887
H	-4.391875	2.218166	3.439593
H	-3.363844	4.014301	2.099253
H	-2.517222	4.237378	-2.668695
H	0.203867	2.588006	0.201120
H	-0.879691	3.797164	-4.470620
H	1.828798	2.134300	-1.602767
H	1.290524	2.731525	-3.942556

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.729577
F2	C18	1.331925
F3	C18	1.336471
F4	C18	1.338786
O5	C17	1.421916
O5	C15	1.335427
O6	C15	1.206827
O7	C26	1.380305
O7	C23	1.365115
N8	C20	1.150187
C9	C12	1.508260
C9	C13	1.508342
C9	C11	1.512777
C9	C10	1.509631
C10	C14	1.464234
C10	C11	1.512171
C10	H32	1.083628
C11	H33	1.084438
C11	C15	1.475701
C12	H36	1.090810
C12	H35	1.088168
C12	H34	1.090926
C13	H37	1.090865
C13	H38	1.088973
C13	H39	1.090805
C14	H40	1.083200
C14	C16	1.327265
C16	C18	1.494082
C17	H41	1.093779
C17	C19	1.506983
C17	C20	1.467887
C19	C22	1.384457
C19	C21	1.390574
C21	H42	1.083225
C21	C23	1.385136
C22	H43	1.082106
C22	C24	1.390255
C23	C25	1.392310
C24	H44	1.081619
C24	C25	1.383346
C25	H45	1.082502
C26	C27	1.384179
C26	C28	1.388892
C27	H46	1.082542
C27	C29	1.389372
C28	H47	1.083058
C28	C30	1.386403
C29	H48	1.081939
C29	C31	1.387261
C30	H49	1.082241
C30	C31	1.389804
C31	H50	1.081738

Solvation input


CPCM Dielectric	-0.04253481Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17476341	Eh
Nuclear Repulsion	3281.67595451	Eh
Electronic Energy	-5209.85071792	Eh
One Electron Energy	-9169.30856531	Eh
Two Electron Energy	3959.45784738	Eh
Potential Energy	-3849.78888276	Eh
Kinetic Energy	1921.61411935	Eh
Virial Ratio	2.00341413
Dispersion correction	-0.029701695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.87896	27.70149	0.82253
y	4.79144	-4.50768	0.28376
z	-23.66638	24.01747	0.35109
μ [Debye]			2.38487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17476341	Eh
Final Single Point Energy	-1928.2044651
CPCM Dielectric	-0.04253481	Eh
Nuclear Repulsion	3281.67595451	Eh
Dispersion correction	-0.029701695	Eh

Report data

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