Cypermethrin_CONF52_gas

Title:	Cypermethrin_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456718
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_CONF52_gas
Cl	-4.379466	-2.808578	-0.520596
Cl	-3.845342	-5.619799	-0.152986
O	1.939611	-1.280052	-0.424375
O	0.028650	-0.140301	-0.665932
O	1.764580	4.412044	0.432744
N	4.955507	-1.158409	-1.779617
C	-0.735191	-1.967360	1.792680
C	-1.458577	-2.394782	0.547917
C	0.042192	-2.223034	0.514795
C	-0.953612	-0.558879	2.289939
C	-0.517652	-2.959320	2.910585
C	-2.032065	-3.739733	0.407376
C	0.618818	-1.100250	-0.252570
C	-3.254565	-4.010492	-0.032658
C	2.649160	-0.196704	-1.018538
C	2.825336	0.940174	-0.041083
C	3.937936	-0.751773	-1.436868
C	2.214758	2.156175	-0.301571
C	3.547902	0.745558	1.129197
C	2.313774	3.186109	0.626351
C	3.652502	1.784202	2.039276
C	3.032995	2.999801	1.799070
C	0.626633	4.565007	-0.310148
C	0.574632	5.657768	-1.162396
C	-0.462371	3.710946	-0.187730
C	-0.577636	5.899734	-1.893843
C	-1.602960	3.958114	-0.935417
C	-1.668514	5.050198	-1.788273
H	-2.008336	-1.602172	0.053425
H	0.646647	-3.123473	0.516688
H	-0.063457	-0.184476	2.799114
H	-1.774136	-0.551100	3.008946
H	-1.205535	0.139616	1.495755
H	-1.411051	-3.034917	3.532314
H	0.306007	-2.635497	3.548267
H	-0.276999	-3.961039	2.556880
H	-1.421352	-4.590259	0.683665
H	2.129918	0.157766	-1.914801
H	1.648405	2.289609	-1.214023
H	4.030235	-0.203023	1.327718
H	4.217450	1.646663	2.951333
H	3.106346	3.810484	2.511899
H	1.431940	6.313118	-1.242338
H	-0.424130	2.855706	0.474557
H	-0.617068	6.754791	-2.555563
H	-2.447235	3.287758	-0.845519
H	-2.563266	5.237219	-2.366113

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	1.716998
Cl2	C14	1.718536
O3	C13	1.344001
O3	C15	1.424827
O4	C13	1.200279
O5	C20	1.357208
O5	C23	1.367556
N6	C17	1.148164
C7	C10	1.509567
C7	C8	1.501803
C7	C11	1.510304
C7	C9	1.517460
C8	H29	1.083969
C8	C12	1.468854
C8	C9	1.510928
C9	C13	1.477156
C9	H30	1.084509
C10	H33	1.087239
C10	H32	1.091005
C10	H31	1.091702
C11	H36	1.089248
C11	H34	1.091065
C11	H35	1.090832
C12	C14	1.327195
C12	H37	1.082913
C15	C16	1.509618
C15	C17	1.464256
C15	H38	1.094782
C16	C18	1.385395
C16	C19	1.389076
C18	H39	1.082187
C18	C20	1.389823
C19	H40	1.082526
C19	C21	1.384907
C20	C22	1.388258
C21	H41	1.081634
C21	C22	1.385341
C22	H42	1.081995
C23	C24	1.386779
C23	C25	1.389365
C24	H43	1.082059
C24	C26	1.386104
C25	H44	1.082369
C25	C27	1.386027
C26	H45	1.081920
C26	C28	1.386676
C27	H46	1.081785
C27	C28	1.387194
C28	H47	1.081414

Total SCF energy

	Value	Units
Total Energy	-2050.66088565	Eh
Nuclear Repulsion	2753.82226938	Eh
Electronic Energy	-4804.48315503	Eh
One Electron Energy	-8282.72258097	Eh
Two Electron Energy	3478.23942594	Eh
Potential Energy	-4095.20103336	Eh
Kinetic Energy	2044.54014770	Eh
Virial Ratio	2.00299370
Dispersion correction	-0.024698110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.43025	-15.14759	-0.71735
y	23.36834	-23.00574	0.36260
z	14.80258	-13.65309	1.14949
μ [Debye]			3.56522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66088565	Eh
Final Single Point Energy	-2050.68558376
Nuclear Repulsion	2753.82226938	Eh
Dispersion correction	-0.024698110	Eh

Report data

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