Cypermethrin_CONF348_water

Title:	Cypermethrin_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456957
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_CONF348_water
Cl	-2.422683	-3.758412	-1.330993
Cl	-2.965389	-6.416921	-0.344052
O	0.758623	-1.089253	-0.546315
O	-0.989989	-0.315835	0.609308
O	1.258946	4.688719	0.868295
N	2.503117	-0.128944	-3.172848
C	-0.337850	-2.850748	2.389058
C	-1.535929	-3.094410	1.538753
C	-0.270058	-2.586585	0.889054
C	-0.358753	-1.705398	3.369790
C	0.472711	-4.031041	2.865317
C	-2.003789	-4.461700	1.220842
C	-0.244968	-1.224988	0.339464
C	-2.409406	-4.829416	0.014280
C	0.934648	0.203289	-1.107811
C	1.562294	1.178132	-0.137527
C	1.819377	0.000511	-2.256631
C	1.093072	2.482376	-0.104875
C	2.600516	0.771668	0.692229
C	1.688700	3.395786	0.756633
C	3.161954	1.688655	1.567044
C	2.718185	3.002052	1.599202
C	0.802548	5.368724	-0.235165
C	1.430996	5.280287	-1.471412
C	-0.286519	6.207056	-0.048413
C	0.944142	6.032763	-2.530740
C	-0.752087	6.965544	-1.113464
C	-0.145800	6.876500	-2.358896
H	-2.329511	-2.356342	1.627234
H	0.311736	-3.309063	0.328346
H	0.639489	-1.282167	3.494967
H	-0.686138	-2.070274	4.344965
H	-1.033791	-0.902882	3.080831
H	0.513647	-4.837837	2.132954
H	0.047384	-4.436370	3.785594
H	1.498074	-3.726970	3.080533
H	-2.037332	-5.197560	2.016295
H	-0.010516	0.602998	-1.490370
H	0.270744	2.774607	-0.746576
H	2.970546	-0.244939	0.663640
H	3.965173	1.382869	2.223745
H	3.166103	3.718716	2.275523
H	2.290022	4.636972	-1.614598
H	-0.759879	6.269630	0.923222
H	1.428584	5.960816	-3.495757
H	-1.598474	7.623627	-0.966850
H	-0.516539	7.463216	-3.188613

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	1.719589
Cl2	C14	1.719794
O3	C15	1.420186
O3	C13	1.345445
O4	C13	1.205998
O5	C20	1.367053
O5	C23	1.374165
N6	C17	1.150527
C7	C10	1.508012
C7	C8	1.489222
C7	C9	1.524595
C7	C11	1.508948
C8	H29	1.087357
C8	C9	1.510769
C8	C12	1.479676
C9	H30	1.083906
C9	C13	1.468545
C10	H33	1.087753
C10	H32	1.091459
C10	H31	1.091458
C11	H34	1.090390
C11	H36	1.090938
C11	H35	1.091835
C12	C14	1.324965
C12	H37	1.084140
C15	C16	1.511856
C15	C17	1.464121
C15	H38	1.095196
C16	C19	1.389825
C16	C18	1.386466
C18	C20	1.389707
C18	H39	1.083237
C19	H40	1.082233
C19	C21	1.386138
C20	C22	1.387367
C21	H41	1.081629
C21	C22	1.386714
C22	H42	1.082427
C23	C24	1.389631
C23	C25	1.386991
C24	H43	1.082720
C24	C26	1.387596
C25	H44	1.082617
C25	C27	1.387945
C26	H45	1.082182
C26	C28	1.389027
C27	H46	1.082100
C27	C28	1.388025
C28	H47	1.081718

Solvation input


CPCM Dielectric	-0.03626678Eh
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	-2050.67055425	Eh
Nuclear Repulsion	2725.24475563	Eh
Electronic Energy	-4775.91530988	Eh
One Electron Energy	-8226.19927677	Eh
Two Electron Energy	3450.28396688	Eh
Potential Energy	-4095.12670085	Eh
Kinetic Energy	2044.45614660	Eh
Virial Ratio	2.00303964
Dispersion correction	-0.024374599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90953	-14.98631	-0.07678
y	25.08478	-25.31057	-0.22579
z	19.56721	-17.58674	1.98047
μ [Debye]			5.07032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67055425	Eh
Final Single Point Energy	-2050.69492885
CPCM Dielectric	-0.03626678	Eh
Nuclear Repulsion	2725.24475563	Eh
Dispersion correction	-0.024374599	Eh

Report data

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