Cyhalothrin_CONF39_water

Title:	Cyhalothrin_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456055
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_CONF39_water
Cl	2.648456	-4.674885	0.279442
F	5.566397	-4.102956	-0.152507
F	5.283532	-2.535614	-1.599483
F	4.566176	-4.522987	-2.006095
O	-1.263010	0.037308	-1.448101
O	-1.399675	-1.747962	-0.108875
O	-3.468179	3.529703	1.730608
N	-3.185204	1.453676	-3.728350
C	1.297725	-0.439893	0.929652
C	1.546054	-1.735867	0.204815
C	0.707352	-0.655434	-0.447688
C	0.420049	-0.490933	2.156244
C	2.380986	0.604738	1.028795
C	2.841984	-2.066314	-0.390999
C	-0.736969	-0.882993	-0.623386
C	3.390408	-3.276346	-0.415554
C	-2.676938	0.003268	-1.614918
C	4.706357	-3.600574	-1.046644
C	-3.402262	0.550427	-0.409020
C	-2.942648	0.820616	-2.799312
C	-3.059740	1.808159	0.077885
C	-4.386972	-0.207828	0.203470
C	-3.712837	2.295736	1.200405
C	-5.043611	0.303408	1.315190
C	-4.707111	1.546128	1.821632
C	-2.260057	4.151126	1.509200
C	-2.282661	5.437764	0.995227
C	-1.061979	3.535816	1.848577
C	-1.086359	6.121697	0.824295
C	0.126482	4.225150	1.660117
C	0.120041	5.517599	1.149588
H	0.980230	-2.575555	0.591176
H	1.176613	-0.081945	-1.238943
H	-0.279710	-1.323614	2.154064
H	1.044963	-0.592048	3.044606
H	-0.150982	0.433663	2.259800
H	2.961472	0.711315	0.113483
H	1.935272	1.577084	1.248360
H	3.068464	0.363593	1.840991
H	3.392557	-1.259963	-0.861171
H	-3.025709	-1.010026	-1.837841
H	-2.298794	2.396521	-0.420913
H	-4.639570	-1.187225	-0.181570
H	-5.814393	-0.278973	1.801567
H	-5.211489	1.940644	2.694467
H	-3.226476	5.902474	0.739284
H	-1.052825	2.532392	2.256865
H	-1.101744	7.129065	0.429470
H	1.062331	3.747332	1.920398
H	1.050505	6.051398	1.010240

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	1.728995
F2	C18	1.338483
F3	C18	1.331504
F4	C18	1.338298
O5	C17	1.424142
O5	C15	1.343067
O6	C15	1.205020
O7	C23	1.365155
O7	C26	1.376498
N8	C20	1.150091
C9	C12	1.509122
C9	C13	1.508157
C9	C10	1.505525
C9	C11	1.513956
C10	C14	1.464112
C10	H32	1.083747
C10	C11	1.515426
C11	H33	1.084057
C11	C15	1.472656
C12	H34	1.087670
C12	H36	1.091640
C12	H35	1.090839
C13	H37	1.089091
C13	H38	1.091937
C13	H39	1.091073
C14	H40	1.083695
C14	C16	1.328740
C16	C18	1.495032
C17	C19	1.509857
C17	C20	1.463369
C17	H41	1.094578
C19	C22	1.385550
C19	C21	1.391506
C21	C23	1.387198
C21	H42	1.083517
C22	H43	1.082257
C22	C24	1.388689
C23	C25	1.391552
C24	C25	1.383499
C24	H44	1.081589
C25	H45	1.082535
C26	C28	1.388947
C26	C27	1.385683
C27	C29	1.388568
C27	H46	1.082704
C28	H47	1.083348
C28	C30	1.386773
C29	H48	1.082088
C29	C31	1.387858
C30	C31	1.389642
C30	H49	1.082529
C31	H50	1.081722

Solvation input


CPCM Dielectric	-0.04099993Eh
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	-1928.17599927	Eh
Nuclear Repulsion	3145.64513232	Eh
Electronic Energy	-5073.82113159	Eh
One Electron Energy	-8897.53399214	Eh
Two Electron Energy	3823.71286054	Eh
Potential Energy	-3849.76279120	Eh
Kinetic Energy	1921.58679193	Eh
Virial Ratio	2.00342904
Dispersion correction	-0.026752187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32018	27.69188	0.37170
y	40.24401	-39.10520	1.13881
z	19.04758	-17.45973	1.58786
μ [Debye]			5.05578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17599927	Eh
Final Single Point Energy	-1928.20275146
CPCM Dielectric	-0.04099993	Eh
Nuclear Repulsion	3145.64513232	Eh
Dispersion correction	-0.026752187	Eh

Report data

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