Cypermethrin_theta_CONF186_gas

Title:	Cypermethrin_theta_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457541
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_theta_CONF186_gas
Cl	1.502490	-0.552801	-2.055861
Cl	3.641298	-2.110733	-3.227185
O	-1.449013	-1.519228	0.450031
O	-0.063014	-0.560381	1.919235
O	-0.675135	4.140524	0.368862
N	-4.693693	-1.389063	-0.135980
C	0.526737	-3.913141	0.589661
C	0.644830	-3.115117	-0.664548
C	0.725317	-2.409024	0.671444
C	-0.800425	-4.545869	0.930837
C	1.709794	-4.735557	1.043363
C	1.841226	-3.149990	-1.534158
C	-0.274439	-1.409186	1.097939
C	2.276490	-2.079611	-2.186687
C	-2.379525	-0.458033	0.640792
C	-1.969651	0.755681	-0.157200
C	-3.671475	-0.989441	0.202116
C	-1.551379	1.894650	0.512877
C	-1.944064	0.699503	-1.544895
C	-1.085860	2.984971	-0.212696
C	-1.497144	1.799428	-2.257680
C	-1.060090	2.937841	-1.600081
C	-0.126316	4.138542	1.622027
C	-0.513072	5.156145	2.480982
C	0.820214	3.201152	2.016662
C	0.054939	5.238485	3.742931
C	1.369853	3.288942	3.285997
C	0.993397	4.303902	4.153469
H	-0.286990	-2.959898	-1.200715
H	1.717547	-2.111023	0.989948
H	-0.921464	-4.632250	2.011692
H	-0.843535	-5.553453	0.514385
H	-1.652569	-3.995687	0.539978
H	1.705313	-5.714392	0.560056
H	1.670251	-4.899769	2.120736
H	2.663993	-4.257842	0.819777
H	2.373619	-4.082960	-1.675019
H	-2.462957	-0.201445	1.701523
H	-1.566238	1.918625	1.594680
H	-2.273078	-0.189549	-2.067452
H	-1.478132	1.769333	-3.338594
H	-0.699697	3.794409	-2.154109
H	-1.250005	5.878307	2.155127
H	1.122543	2.403266	1.350717
H	-0.246372	6.035087	4.410193
H	2.101116	2.553859	3.594231
H	1.430581	4.366399	5.140695

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	1.716782
Cl2	C14	1.716481
O3	C13	1.345926
O3	C15	1.424211
O4	C13	1.199874
O5	C20	1.357279
O5	C23	1.368075
N6	C17	1.148450
C7	C11	1.510575
C7	C9	1.519372
C7	C8	1.491251
C7	C10	1.509339
C8	C12	1.479460
C8	C9	1.513248
C8	H29	1.086212
C9	C13	1.476850
C9	H30	1.083868
C10	H32	1.091108
C10	H33	1.087024
C10	H31	1.091036
C11	H36	1.090274
C11	H35	1.090533
C11	H34	1.091661
C12	C14	1.327012
C12	H37	1.083382
C15	H38	1.094508
C15	C17	1.464229
C15	C16	1.509268
C16	C19	1.389067
C16	C18	1.386075
C18	H39	1.082171
C18	C20	1.389951
C19	C21	1.384787
C19	H40	1.082465
C20	C22	1.388424
C21	H41	1.081500
C21	C22	1.385437
C22	H42	1.081914
C23	C25	1.389372
C23	C24	1.386687
C24	H43	1.082021
C24	C26	1.386337
C25	C27	1.386009
C25	H44	1.082362
C26	C28	1.386611
C26	H45	1.081943
C27	C28	1.387217
C27	H46	1.081712
C28	H47	1.081504

Total SCF energy

	Value	Units
Total Energy	-2050.65674959	Eh
Nuclear Repulsion	2868.66441967	Eh
Electronic Energy	-4919.32116926	Eh
One Electron Energy	-8512.76034674	Eh
Two Electron Energy	3593.43917748	Eh
Potential Energy	-4095.19489790	Eh
Kinetic Energy	2044.53814831	Eh
Virial Ratio	2.00299266
Dispersion correction	-0.027131714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.35515	7.48601	1.13087
y	-6.55943	5.93238	-0.62705
z	22.19657	-21.85255	0.34402
μ [Debye]			3.40108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65674959	Eh
Final Single Point Energy	-2050.68388131
Nuclear Repulsion	2868.66441967	Eh
Dispersion correction	-0.027131714	Eh

Report data

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