Cypermethrin_theta_CONF338_gas

Title:	Cypermethrin_theta_CONF338_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457590
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_CONF338_gas
Cl	1.288941	-3.541820	-2.812027
Cl	3.560187	-5.220630	-2.219468
O	-0.526136	-0.395725	-0.805697
O	-1.831016	-2.129624	-0.258193
O	-1.628689	3.732237	2.344600
N	-0.861486	2.049864	-3.006593
C	0.671175	-2.949232	1.459491
C	0.628343	-3.740227	0.195610
C	0.530514	-2.235318	0.123839
C	-0.493515	-3.036319	2.414472
C	1.999498	-2.754478	2.150893
C	1.825119	-4.423787	-0.342015
C	-0.741480	-1.627567	-0.311531
C	2.177751	-4.397407	-1.620412
C	-1.677600	0.335516	-1.211634
C	-2.322584	1.039871	-0.043807
C	-1.207173	1.290170	-2.217907
C	-1.642156	2.079003	0.582821
C	-3.562555	0.627476	0.413719
C	-2.224353	2.719354	1.666102
C	-4.132447	1.273975	1.502562
C	-3.475064	2.316403	2.127164
C	-0.558794	4.381107	1.784588
C	0.681081	4.256607	2.388653
C	-0.726693	5.176311	0.659279
C	1.764844	4.945796	1.863049
C	0.364857	5.851629	0.137979
C	1.611719	5.739803	0.737008
H	-0.310958	-4.253908	0.005069
H	1.415981	-1.706369	-0.208494
H	-0.606252	-2.106618	2.974588
H	-0.314987	-3.835627	3.135697
H	-1.437283	-3.242993	1.916788
H	2.213709	-3.592911	2.816530
H	1.982694	-1.848892	2.758599
H	2.829538	-2.665709	1.449688
H	2.439350	-5.005257	0.335623
H	-2.404620	-0.327424	-1.690770
H	-0.670514	2.388395	0.217095
H	-4.076000	-0.194743	-0.065951
H	-5.102265	0.962689	1.866474
H	-3.918703	2.827283	2.971604
H	0.789964	3.632088	3.265643
H	-1.701010	5.264836	0.196035
H	2.733672	4.855420	2.335543
H	0.238060	6.469192	-0.741031
H	2.459412	6.271534	0.327179

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	1.715214
Cl2	C14	1.716885
O3	C15	1.423154
O3	C13	1.344622
O4	C13	1.200831
O5	C20	1.356874
O5	C23	1.370883
N6	C17	1.148329
C7	C10	1.508667
C7	C8	1.491611
C7	C11	1.510102
C7	C9	1.520995
C8	C12	1.479381
C8	H29	1.087410
C8	C9	1.509792
C9	H30	1.083644
C9	C13	1.475424
C10	H32	1.091298
C10	H31	1.091230
C10	H33	1.086785
C11	H36	1.090199
C11	H34	1.091755
C11	H35	1.090722
C12	C14	1.326403
C12	H37	1.083781
C15	H38	1.094358
C15	C16	1.508622
C15	C17	1.464668
C16	C19	1.384532
C16	C18	1.391201
C18	H39	1.083313
C18	C20	1.386543
C19	C21	1.388639
C19	H40	1.081551
C20	C22	1.392561
C21	C22	1.381643
C21	H41	1.081609
C22	H42	1.082078
C23	C25	1.388114
C23	C24	1.384805
C24	C26	1.387726
C24	H43	1.082123
C25	H44	1.082463
C25	C27	1.385384
C26	C28	1.386313
C26	H45	1.081687
C27	C28	1.387806
C27	H46	1.081721
C28	H47	1.081333

Total SCF energy

	Value	Units
Total Energy	-2050.66032227	Eh
Nuclear Repulsion	2764.63563624	Eh
Electronic Energy	-4815.29595851	Eh
One Electron Energy	-8304.92434951	Eh
Two Electron Energy	3489.62839100	Eh
Potential Energy	-4095.20809837	Eh
Kinetic Energy	2044.54777609	Eh
Virial Ratio	2.00298968
Dispersion correction	-0.024478445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57306	8.74680	0.17375
y	17.48773	-17.89657	-0.40884
z	29.22895	-27.62509	1.60387
μ [Debye]			4.23018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66032227	Eh
Final Single Point Energy	-2050.68480072
Nuclear Repulsion	2764.63563624	Eh
Dispersion correction	-0.024478445	Eh

Report data

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