Cyhalothrin_CONF61_water

Title:	Cyhalothrin_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456075
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_CONF61_water
Cl	2.654950	-5.206080	-1.115834
F	5.571457	-4.878368	-0.669265
F	5.670142	-2.764449	-1.058529
F	5.076638	-4.126722	-2.617110
O	-0.676191	0.268519	-0.934508
O	-1.252930	-1.850916	-0.509771
O	-3.225102	3.530437	2.350904
N	-1.831655	2.493968	-3.092221
C	1.303464	-1.698055	1.305492
C	1.618482	-2.464775	0.048508
C	0.973704	-1.093059	-0.041934
C	0.220605	-2.249255	2.199958
C	2.410335	-1.020619	2.076040
C	3.001221	-2.624419	-0.404920
C	-0.419921	-0.980199	-0.507182
C	3.537899	-3.738228	-0.891121
C	-2.009568	0.543255	-1.362819
C	4.968321	-3.869227	-1.308372
C	-2.902603	0.927302	-0.208850
C	-1.890828	1.638092	-2.326413
C	-2.627035	2.080648	0.517748
C	-3.976271	0.116335	0.130902
C	-3.454061	2.427079	1.575360
C	-4.784393	0.468918	1.203027
C	-4.533102	1.624349	1.923815
C	-2.792978	4.701500	1.775696
C	-1.861809	5.444329	2.486485
C	-3.304477	5.165375	0.569789
C	-1.436878	6.665460	1.982190
C	-2.860924	6.382763	0.072851
C	-1.928455	7.137127	0.772754
H	0.952403	-3.296478	-0.148972
H	1.617201	-0.275553	-0.345759
H	0.677681	-2.873423	2.969200
H	-0.312764	-1.442109	2.704614
H	-0.505946	-2.863814	1.674353
H	1.990686	-0.249284	2.723549
H	2.929536	-1.740546	2.710600
H	3.148567	-0.540629	1.435460
H	3.649670	-1.760691	-0.321108
H	-2.434871	-0.309753	-1.899916
H	-1.780594	2.705432	0.256040
H	-4.184069	-0.779707	-0.438945
H	-5.623788	-0.156821	1.474498
H	-5.169180	1.906842	2.752923
H	-1.476642	5.070950	3.426911
H	-4.041908	4.592907	0.021444
H	-0.711410	7.245332	2.537459
H	-3.256411	6.744980	-0.867027
H	-1.590275	8.086319	0.379313

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	1.727624
F2	C18	1.338132
F3	C18	1.332482
F4	C18	1.338219
O5	C15	1.344462
O5	C17	1.427174
O6	C15	1.205014
O7	C26	1.374403
O7	C23	1.367951
N8	C20	1.149994
C9	C11	1.513380
C9	C13	1.509247
C9	C10	1.505691
C9	C12	1.508799
C10	C14	1.463916
C10	H32	1.083693
C10	C11	1.518395
C11	H33	1.083842
C11	C15	1.473562
C12	H34	1.090980
C12	H36	1.087115
C12	H35	1.091167
C13	H39	1.088908
C13	H37	1.091023
C13	H38	1.091115
C14	H40	1.083299
C14	C16	1.328527
C16	C18	1.495783
C17	H41	1.094065
C17	C20	1.463312
C17	C19	1.508857
C19	C21	1.390715
C19	C22	1.387754
C21	C23	1.386553
C21	H42	1.084116
C22	H43	1.082034
C22	C24	1.388102
C23	C25	1.389290
C24	C25	1.384812
C24	H44	1.081587
C25	H45	1.082505
C26	C27	1.387116
C26	C28	1.389613
C27	C29	1.387819
C27	H46	1.082666
C28	C30	1.387703
C28	H47	1.082685
C29	C31	1.388111
C29	H48	1.082072
C30	C31	1.388678
C30	H49	1.082119
C31	H50	1.081724

Solvation input


CPCM Dielectric	-0.03808073Eh
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	-1928.17634903	Eh
Nuclear Repulsion	3051.27250117	Eh
Electronic Energy	-4979.44885020	Eh
One Electron Energy	-8709.36058581	Eh
Two Electron Energy	3729.91173561	Eh
Potential Energy	-3849.75102941	Eh
Kinetic Energy	1921.57468039	Eh
Virial Ratio	2.00343555
Dispersion correction	-0.024309667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.09420	33.56949	-0.52471
y	37.20333	-36.61140	0.59192
z	24.97300	-23.11252	1.86048
μ [Debye]			5.13864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17634903	Eh
Final Single Point Energy	-1928.20065869
CPCM Dielectric	-0.03808073	Eh
Nuclear Repulsion	3051.27250117	Eh
Dispersion correction	-0.024309667	Eh

Report data

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