Cypermethrin_theta_CONF101_gas

Title:	Cypermethrin_theta_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457501
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_CONF101_gas
Cl	4.371997	-3.976769	-0.932979
Cl	3.340712	-6.591842	-0.289578
O	-1.010447	-1.061971	0.850435
O	0.856522	-0.350571	-0.157450
O	-1.454053	4.705257	-0.549251
N	-2.716455	-0.072881	3.509481
C	0.208607	-2.815192	-2.025261
C	1.348796	-3.132456	-1.102809
C	0.058440	-2.579840	-0.534496
C	0.374664	-1.652818	-2.973959
C	-0.627558	-3.933103	-2.601723
C	1.738165	-4.510134	-0.776802
C	0.054458	-1.219364	0.039099
C	2.984802	-4.956245	-0.680854
C	-1.176293	0.225572	1.420137
C	-1.795479	1.205946	0.450577
C	-2.043052	0.038056	2.586077
C	-1.312901	2.502690	0.404503
C	-2.849566	0.815257	-0.366540
C	-1.903091	3.425675	-0.451179
C	-3.406663	1.735499	-1.238571
C	-2.945252	3.042281	-1.280985
C	-1.158234	5.410075	0.584285
C	-1.904004	5.289595	1.750603
C	-0.101319	6.305913	0.512892
C	-1.573441	6.066885	2.849992
C	0.209883	7.084079	1.616921
C	-0.518429	6.965103	2.791288
H	2.161636	-2.415979	-1.134098
H	-0.591461	-3.280734	-0.022406
H	0.798431	-2.009652	-3.913877
H	1.031385	-0.877113	-2.588755
H	-0.590102	-1.194346	-3.198516
H	-1.596849	-3.550082	-2.923537
H	-0.818208	-4.737805	-1.892892
H	-0.135700	-4.368731	-3.472720
H	0.954582	-5.233988	-0.590375
H	-0.217400	0.618296	1.774830
H	-0.477938	2.797360	1.028741
H	-3.234377	-0.195100	-0.324614
H	-4.223714	1.439611	-1.882687
H	-3.387491	3.767131	-1.951409
H	-2.738456	4.602393	1.805765
H	0.465817	6.390938	-0.404649
H	-2.154517	5.970585	3.757497
H	1.033690	7.782994	1.557853
H	-0.268540	7.569741	3.652291

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	1.716756
Cl2	C14	1.718996
O3	C15	1.417686
O3	C13	1.347984
O4	C13	1.198641
O5	C20	1.359626
O5	C23	1.367180
N6	C17	1.148239
C7	C10	1.509542
C7	C8	1.500535
C7	C9	1.516681
C7	C11	1.510366
C8	H29	1.083987
C8	C12	1.468293
C8	C9	1.514392
C9	C13	1.476456
C9	H30	1.084371
C10	H33	1.091511
C10	H32	1.086914
C10	H31	1.091034
C11	H34	1.090777
C11	H35	1.089190
C11	H36	1.091023
C12	C14	1.327526
C12	H37	1.082923
C15	C16	1.511480
C15	C17	1.464872
C15	H38	1.095224
C16	C19	1.389754
C16	C18	1.384395
C18	C20	1.390114
C18	H39	1.083359
C19	H40	1.081970
C19	C21	1.384789
C20	C22	1.386243
C21	H41	1.081669
C21	C22	1.386499
C22	H42	1.081874
C23	C24	1.389599
C23	C25	1.387333
C24	C26	1.386401
C24	H43	1.082405
C25	H44	1.082014
C25	C27	1.386098
C26	H45	1.081891
C26	C28	1.386828
C27	H46	1.081956
C27	C28	1.386986
C28	H47	1.081368

Total SCF energy

	Value	Units
Total Energy	-2050.66099139	Eh
Nuclear Repulsion	2671.67971683	Eh
Electronic Energy	-4722.34070823	Eh
One Electron Energy	-8118.52099420	Eh
Two Electron Energy	3396.18028597	Eh
Potential Energy	-4095.19648312	Eh
Kinetic Energy	2044.53549172	Eh
Virial Ratio	2.00299603
Dispersion correction	-0.023201780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.49080	23.17133	-0.31947
y	26.71269	-26.53902	0.17367
z	-8.72638	7.50910	-1.21728
μ [Debye]			3.22917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66099139	Eh
Final Single Point Energy	-2050.68419317
Nuclear Repulsion	2671.67971683	Eh
Dispersion correction	-0.023201780	Eh

Report data

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