Cypermethrin_CONF1_water

Title:	Cypermethrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456907
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF1_water
Cl	-1.975384	0.038229	2.142735
Cl	-4.524874	-0.131608	0.808205
O	1.765289	-1.657573	0.083576
O	1.813043	-1.261207	-2.112986
O	0.766573	3.238574	0.213239
N	3.855745	-1.773375	2.620114
C	-0.669421	-3.421034	-0.558718
C	-1.048272	-2.126837	0.090471
C	-0.181382	-2.115882	-1.162177
C	0.270234	-4.340058	0.184674
C	-1.682104	-4.173431	-1.387353
C	-2.409390	-1.579029	0.031121
C	1.213359	-1.644179	-1.138452
C	-2.894394	-0.677757	0.875959
C	3.060910	-1.103357	0.222521
C	3.066124	0.404681	0.077891
C	3.489523	-1.489765	1.567373
C	1.902922	1.126150	0.292357
C	4.243517	1.049589	-0.279895
C	1.908309	2.496028	0.068779
C	4.246440	2.427787	-0.431483
C	3.076038	3.157785	-0.278367
C	-0.403369	2.789505	-0.353058
C	-1.582113	3.195009	0.257387
C	-0.434043	2.007219	-1.502089
C	-2.799588	2.810798	-0.283228
C	-1.661567	1.620680	-2.023411
C	-2.847282	2.018738	-1.422563
H	-0.513831	-1.914217	1.008298
H	-0.677232	-1.836038	-2.084734
H	0.910802	-3.826583	0.897533
H	0.906419	-4.889376	-0.511422
H	-0.312542	-5.072821	0.745393
H	-1.173882	-4.873018	-2.052326
H	-2.296172	-3.523760	-2.009356
H	-2.346866	-4.751174	-0.742828
H	-3.077602	-1.936825	-0.742647
H	3.766418	-1.550090	-0.486909
H	0.986814	0.637835	0.602953
H	5.148214	0.478582	-0.447048
H	5.161054	2.937518	-0.704433
H	3.067430	4.228663	-0.436273
H	-1.544154	3.802653	1.152910
H	0.477508	1.693365	-1.994152
H	-3.715513	3.124830	0.199564
H	-1.683026	1.004741	-2.913163
H	-3.798271	1.709375	-1.834114

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	C14	1.721028
Cl2	C14	1.720853
O3	C15	1.416014
O3	C13	1.340954
O4	C13	1.206650
O5	C20	1.369600
O5	C23	1.375180
N6	C17	1.150138
C7	C8	1.496636
C7	C11	1.509392
C7	C9	1.518475
C7	C10	1.510029
C8	H29	1.083162
C8	C12	1.468420
C8	C9	1.523399
C9	C13	1.472538
C9	H30	1.084109
C10	H33	1.091318
C10	H31	1.087268
C10	H32	1.091344
C11	H34	1.090826
C11	H35	1.089054
C11	H36	1.091379
C12	H37	1.083163
C12	C14	1.327129
C15	C16	1.514967
C15	C17	1.463437
C15	H38	1.095720
C16	C19	1.389306
C16	C18	1.385479
C18	C20	1.388014
C18	H39	1.083594
C19	C21	1.386513
C19	H40	1.082805
C20	C22	1.386371
C21	H41	1.082056
C21	C22	1.387870
C22	H42	1.082492
C23	C24	1.387989
C23	C25	1.390390
C24	H43	1.082882
C24	C26	1.386408
C25	C27	1.388526
C25	H44	1.082384
C26	H45	1.081953
C26	C28	1.388423
C27	H46	1.082359
C27	C28	1.387584
C28	H47	1.081416

Solvation input


CPCM Dielectric	-0.03742286Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.66934211	Eh
Nuclear Repulsion	2998.76637997	Eh
Electronic Energy	-5049.43572208	Eh
One Electron Energy	-8772.95438210	Eh
Two Electron Energy	3723.51866002	Eh
Potential Energy	-4095.12227000	Eh
Kinetic Energy	2044.45292790	Eh
Virial Ratio	2.00304062
Dispersion correction	-0.031596195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.62130	-9.30823	-0.68692
y	-13.22638	12.17604	-1.05035
z	-16.06967	14.43328	-1.63639
μ [Debye]			5.24182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66934211	Eh
Final Single Point Energy	-2050.7009383
CPCM Dielectric	-0.03742286	Eh
Nuclear Repulsion	2998.76637997	Eh
Dispersion correction	-0.031596195	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License