Cypermethrin_CONF38_water

Title:	Cypermethrin_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456962
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_CONF38_water
Cl	-3.636599	-3.933475	-1.164338
Cl	-3.375339	-5.800578	1.017505
O	1.844149	-1.007193	0.384321
O	0.232573	-0.471269	-1.078060
O	1.840908	4.488270	-0.642915
N	5.024896	-1.690819	-0.237442
C	-1.589840	-0.939690	1.428618
C	-1.674955	-2.128937	0.517927
C	-0.316089	-1.615993	0.953483
C	-2.006952	0.400634	0.873213
C	-1.904127	-1.087407	2.897312
C	-2.105801	-3.445142	1.003932
C	0.565872	-0.976097	-0.035073
C	-2.927576	-4.269498	0.367817
C	2.814087	-0.305564	-0.394443
C	2.982504	1.097702	0.131102
C	4.047754	-1.086279	-0.287809
C	2.346357	2.138068	-0.531714
C	3.702682	1.339495	1.296162
C	2.422774	3.422823	-0.009722
C	3.788559	2.630758	1.789332
C	3.142539	3.677069	1.146469
C	0.549815	4.384232	-1.100632
C	-0.431020	3.687537	-0.405509
C	0.245340	5.061761	-2.272327
C	-1.727705	3.674807	-0.900186
C	-1.057299	5.046256	-2.749327
C	-2.048265	4.351834	-2.069369
H	-1.944712	-1.891759	-0.504948
H	0.198433	-2.197763	1.709723
H	-1.941147	0.460003	-0.210438
H	-1.400087	1.202332	1.298614
H	-3.046153	0.593018	1.146723
H	-1.507073	-2.003078	3.333223
H	-2.983712	-1.078041	3.056401
H	-1.480455	-0.250474	3.454335
H	-1.724429	-3.781094	1.960832
H	2.536575	-0.288024	-1.451701
H	1.799736	1.946144	-1.446753
H	4.201055	0.531463	1.817361
H	4.353617	2.826288	2.690144
H	3.200688	4.684357	1.537819
H	-0.199987	3.163691	0.513853
H	1.020602	5.599937	-2.802240
H	-2.493067	3.134880	-0.357779
H	-1.294164	5.576804	-3.662162
H	-3.062084	4.339995	-2.445811

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	1.721373
Cl2	C14	1.722438
O3	C13	1.345678
O3	C15	1.428123
O4	C13	1.205720
O5	C20	1.369189
O5	C23	1.373772
N6	C17	1.150136
C7	C9	1.518414
C7	C11	1.509191
C7	C8	1.500304
C7	C10	1.509611
C8	C9	1.516357
C8	C12	1.467728
C8	H29	1.084110
C9	C13	1.471246
C9	H30	1.084015
C10	H32	1.091774
C10	H31	1.087269
C10	H33	1.091677
C11	H36	1.090976
C11	H35	1.091284
C11	H34	1.089093
C12	C14	1.326469
C12	H37	1.083497
C15	C17	1.463838
C15	H38	1.093213
C15	C16	1.507885
C16	C19	1.390858
C16	C18	1.387937
C18	H39	1.083017
C18	C20	1.388852
C19	H40	1.083023
C19	C21	1.384901
C20	C22	1.385453
C21	H41	1.081196
C21	C22	1.387581
C22	H42	1.082204
C23	C25	1.387307
C23	C24	1.389467
C24	C26	1.387897
C24	H43	1.083059
C25	H44	1.082346
C25	C27	1.387313
C26	C28	1.388565
C26	H45	1.082361
C27	H46	1.082060
C27	C28	1.388012
C28	H47	1.081516

Solvation input


CPCM Dielectric	-0.03622284Eh
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	-2050.67300019	Eh
Nuclear Repulsion	2760.10911594	Eh
Electronic Energy	-4810.78211613	Eh
One Electron Energy	-8295.17458148	Eh
Two Electron Energy	3484.39246535	Eh
Potential Energy	-4095.12172530	Eh
Kinetic Energy	2044.44872511	Eh
Virial Ratio	2.00304448
Dispersion correction	-0.025261608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65003	-5.84162	-1.19159
y	34.16080	-32.80775	1.35305
z	9.23174	-7.68425	1.54749
μ [Debye]			6.03930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67300019	Eh
Final Single Point Energy	-2050.6982618
CPCM Dielectric	-0.03622284	Eh
Nuclear Repulsion	2760.10911594	Eh
Dispersion correction	-0.025261608	Eh

Report data

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