Cypermethrin_CONF60_gas

Title:	Cypermethrin_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456725
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_CONF60_gas
Cl	-4.414772	-2.701668	-0.423215
Cl	-3.954312	-5.530289	-0.090963
O	1.850314	-1.318781	-0.485135
O	-0.033291	-0.111600	-0.539485
O	2.000895	4.412170	0.229327
N	4.707703	-1.334302	-2.136732
C	-0.700642	-2.005424	1.899295
C	-1.495588	-2.377754	0.681837
C	0.005832	-2.230415	0.576440
C	-0.869737	-0.611357	2.452583
C	-0.442474	-3.038787	2.970234
C	-2.101542	-3.704983	0.518619
C	0.555556	-1.100935	-0.200327
C	-3.325843	-3.937952	0.061939
C	2.532878	-0.267064	-1.159725
C	2.846458	0.878403	-0.228236
C	3.749759	-0.877054	-1.698634
C	2.276552	2.117395	-0.473275
C	3.656017	0.676579	0.881765
C	2.507941	3.166290	0.408162
C	3.890895	1.733788	1.745810
C	3.316301	2.973908	1.520972
C	0.861612	4.600201	-0.505238
C	-0.291824	3.862304	-0.270063
C	0.879584	5.598568	-1.466553
C	-1.429285	4.130556	-1.014779
C	-0.269735	5.864791	-2.195601
C	-1.425165	5.130271	-1.977226
H	-2.051651	-1.558096	0.241695
H	0.591163	-3.141387	0.516638
H	0.046518	-0.274479	2.941094
H	-1.663393	-0.611418	3.201255
H	-1.133147	0.119757	1.692262
H	-1.306902	-3.129611	3.629726
H	0.412941	-2.744979	3.580027
H	-0.227019	-4.028714	2.569833
H	-1.514956	-4.574668	0.787482
H	1.937997	0.095354	-2.004458
H	1.640201	2.254331	-1.337738
H	4.105451	-0.290313	1.068536
H	4.524161	1.591468	2.611154
H	3.491984	3.798137	2.199573
H	-0.302994	3.079573	0.477741
H	1.787826	6.162525	-1.633742
H	-2.325569	3.551448	-0.837378
H	-0.255721	6.646253	-2.943718
H	-2.317677	5.335029	-2.552571

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	1.717422
Cl2	C14	1.718688
O3	C13	1.343492
O3	C15	1.423753
O4	C13	1.200230
O5	C20	1.356943
O5	C23	1.368542
N6	C17	1.148330
C7	C9	1.516467
C7	C8	1.500924
C7	C11	1.510430
C7	C10	1.509352
C8	C9	1.512309
C8	H29	1.083868
C8	C12	1.468113
C9	C13	1.476919
C9	H30	1.084462
C10	H32	1.091054
C10	H33	1.087198
C10	H31	1.091629
C11	H36	1.089356
C11	H34	1.091061
C11	H35	1.090828
C12	C14	1.327307
C12	H37	1.082923
C15	C16	1.509337
C15	C17	1.464005
C15	H38	1.094899
C16	C18	1.385618
C16	C19	1.388604
C18	H39	1.082123
C18	C20	1.389479
C19	H40	1.082476
C19	C21	1.385436
C20	C22	1.388813
C21	H41	1.081712
C21	C22	1.385138
C22	H42	1.081997
C23	C25	1.386069
C23	C24	1.389321
C24	H43	1.082591
C24	C26	1.385777
C25	H44	1.082083
C25	C27	1.386838
C26	H45	1.081740
C26	C28	1.387714
C27	C28	1.386444
C27	H46	1.081923
C28	H47	1.081446

Total SCF energy

	Value	Units
Total Energy	-2050.66111947	Eh
Nuclear Repulsion	2745.17792308	Eh
Electronic Energy	-4795.83904255	Eh
One Electron Energy	-8265.50210869	Eh
Two Electron Energy	3469.66306614	Eh
Potential Energy	-4095.20499387	Eh
Kinetic Energy	2044.54387440	Eh
Virial Ratio	2.00299199
Dispersion correction	-0.024273598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.95532	-16.59701	-0.64169
y	22.72537	-22.31129	0.41407
z	14.58670	-13.39447	1.19223
μ [Debye]			3.59882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66111947	Eh
Final Single Point Energy	-2050.68539307
Nuclear Repulsion	2745.17792308	Eh
Dispersion correction	-0.024273598	Eh

Report data

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