Cyhalothrin_CONF56_water

Title:	Cyhalothrin_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456070
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_CONF56_water
Cl	2.644279	-4.695691	-0.268274
F	4.782116	-3.927970	-2.311700
F	5.559357	-4.133049	-0.321105
F	5.442225	-2.187739	-1.230761
O	-1.281035	-0.000560	-1.401016
O	-1.424300	-1.837416	-0.134067
O	-3.565536	3.460269	1.741373
N	-3.162323	1.442759	-3.698877
C	1.202641	-0.570023	1.063309
C	1.524752	-1.787244	0.239589
C	0.666050	-0.681878	-0.348361
C	0.293488	-0.752936	2.253077
C	2.244440	0.498837	1.285579
C	2.861400	-2.002968	-0.316320
C	-0.763264	-0.939826	-0.591751
C	3.428492	-3.181589	-0.549754
C	-2.690521	-0.042331	-1.600917
C	4.807351	-3.351203	-1.104067
C	-3.442048	0.489658	-0.403939
C	-2.936785	0.790468	-2.778669
C	-3.117157	1.746089	0.096992
C	-4.434141	-0.277602	0.185707
C	-3.794998	2.223443	1.208838
C	-5.114946	0.223261	1.287510
C	-4.795907	1.465591	1.807406
C	-2.321713	4.038130	1.627037
C	-1.173294	3.366480	2.026820
C	-2.260469	5.340877	1.158288
C	0.048777	4.017690	1.950304
C	-1.031171	5.983528	1.096181
C	0.126249	5.324757	1.485902
H	0.979846	-2.681068	0.520338
H	1.139362	-0.026443	-1.070171
H	0.898661	-0.912790	3.146526
H	-0.306565	0.144302	2.418467
H	-0.380298	-1.601190	2.160916
H	2.830315	0.721187	0.394883
H	1.758939	1.426605	1.592750
H	2.931234	0.204841	2.080609
H	3.442736	-1.121043	-0.556324
H	-3.029375	-1.054598	-1.842155
H	-2.350454	2.343551	-0.382139
H	-4.674314	-1.255820	-0.210126
H	-5.891053	-0.366629	1.755988
H	-5.318593	1.852212	2.672925
H	-1.226370	2.349998	2.398304
H	-3.165829	5.849327	0.852063
H	0.945447	3.499054	2.263499
H	-0.982071	7.002120	0.734568
H	1.082777	5.827009	1.432345

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	1.728215
F2	C18	1.338534
F3	C18	1.337844
F4	C18	1.331452
O5	C17	1.424204
O5	C15	1.343584
O6	C15	1.205036
O7	C23	1.366011
O7	C26	1.376260
N8	C20	1.150275
C9	C11	1.514349
C9	C13	1.509043
C9	C10	1.504625
C9	C12	1.508497
C10	C11	1.518186
C10	C14	1.463625
C10	H32	1.083819
C11	H33	1.083803
C11	C15	1.472656
C12	H36	1.087206
C12	H34	1.090889
C12	H35	1.091995
C13	H37	1.089049
C13	H38	1.091246
C13	H39	1.090959
C14	C16	1.328620
C14	H40	1.083211
C16	C18	1.495755
C17	C19	1.510153
C17	C20	1.463318
C17	H41	1.094396
C19	C22	1.385864
C19	C21	1.391080
C21	C23	1.386916
C21	H42	1.083679
C22	H43	1.082256
C22	C24	1.388643
C23	C25	1.390842
C24	C25	1.384002
C24	H44	1.081565
C25	H45	1.082497
C26	C27	1.389175
C26	C28	1.385867
C27	H46	1.083537
C27	C29	1.386862
C28	C30	1.388536
C28	H47	1.082577
C29	C31	1.389279
C29	H48	1.082170
C30	H49	1.081991
C30	C31	1.387618
C31	H50	1.081698

Solvation input


CPCM Dielectric	-0.04071970Eh
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	-1928.17590054	Eh
Nuclear Repulsion	3147.79644575	Eh
Electronic Energy	-5075.97234630	Eh
One Electron Energy	-8901.79089397	Eh
Two Electron Energy	3825.81854767	Eh
Potential Energy	-3849.76313303	Eh
Kinetic Energy	1921.58723248	Eh
Virial Ratio	2.00342876
Dispersion correction	-0.026745755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.57166	28.85785	0.28620
y	37.55560	-36.56392	0.99168
z	22.34895	-20.46334	1.88561
μ [Debye]			5.46389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17590054	Eh
Final Single Point Energy	-1928.2026463
CPCM Dielectric	-0.0407197	Eh
Nuclear Repulsion	3147.79644575	Eh
Dispersion correction	-0.026745755	Eh

Report data

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