Cypermethrin_theta_CONF61_gas

Title:	Cypermethrin_theta_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457615
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_CONF61_gas
Cl	2.559386	-4.688435	1.869107
Cl	3.608405	-5.830802	-0.563512
O	-1.815921	-0.987408	-1.370364
O	-1.400305	-1.547809	0.755182
O	-0.969743	3.949085	-0.713899
N	-4.471647	-0.089566	-3.126587
C	1.530390	-1.098803	-0.416151
C	1.284335	-2.528634	-0.018378
C	0.295993	-1.826725	-0.914665
C	1.409278	-0.038635	0.651460
C	2.581219	-0.776337	-1.451411
C	2.092364	-3.629994	-0.560299
C	-1.035963	-1.469997	-0.383883
C	2.671540	-4.583704	0.158679
C	-3.052372	-0.422230	-0.958959
C	-2.855251	0.895336	-0.245571
C	-3.833216	-0.244053	-2.184732
C	-2.000469	1.845137	-0.789721
C	-3.498598	1.139220	0.955800
C	-1.791189	3.040106	-0.121348
C	-3.295623	2.346689	1.607586
C	-2.443547	3.300586	1.079523
C	-0.076431	4.653175	0.042396
C	0.137430	5.980171	-0.300213
C	0.639448	4.067572	1.079715
C	1.076319	6.723072	0.398471
C	1.568776	4.825544	1.775158
C	1.791977	6.153120	1.440945
H	0.948095	-2.660563	1.003803
H	0.306025	-2.078992	-1.969664
H	0.701310	-0.299802	1.434700
H	1.096632	0.912320	0.214308
H	2.381485	0.117887	1.121707
H	2.611816	-1.493466	-2.270977
H	3.572361	-0.753041	-0.995638
H	2.393026	0.205894	-1.887124
H	2.240023	-3.679679	-1.632173
H	-3.598118	-1.113849	-0.308124
H	-1.491574	1.668901	-1.729399
H	-4.145581	0.388514	1.390138
H	-3.800547	2.544469	2.543335
H	-2.286550	4.238595	1.596181
H	-0.427241	6.419136	-1.112182
H	0.477620	3.030478	1.345172
H	1.241763	7.757551	0.128231
H	2.126328	4.368426	2.581987
H	2.519907	6.737808	1.986425

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	1.717298
Cl2	C14	1.718874
O3	C15	1.420384
O3	C13	1.346986
O4	C13	1.198444
O5	C20	1.360931
O5	C23	1.365918
N6	C17	1.148282
C7	C8	1.504388
C7	C11	1.509963
C7	C10	1.509443
C7	C9	1.517275
C8	C12	1.469552
C8	H29	1.084120
C8	C9	1.507590
C9	C13	1.477529
C9	H30	1.084787
C10	H31	1.087608
C10	H32	1.092321
C10	H33	1.091246
C11	H34	1.089449
C11	H35	1.091162
C11	H36	1.090890
C12	C14	1.327380
C12	H37	1.083137
C15	C17	1.464235
C15	C16	1.511211
C15	H38	1.095336
C16	C19	1.384437
C16	C18	1.388839
C18	C20	1.385089
C18	H39	1.083064
C19	C21	1.387085
C19	H40	1.082033
C20	C22	1.391227
C21	C22	1.383764
C21	H41	1.081523
C22	H42	1.082333
C23	C24	1.387096
C23	C25	1.389764
C24	H43	1.082052
C24	C26	1.386208
C25	H44	1.082691
C25	C27	1.386295
C26	H45	1.081919
C26	C28	1.386998
C27	H46	1.082032
C27	C28	1.387074
C28	H47	1.081337

Total SCF energy

	Value	Units
Total Energy	-2050.65967402	Eh
Nuclear Repulsion	2743.34315922	Eh
Electronic Energy	-4794.00283323	Eh
One Electron Energy	-8261.62953840	Eh
Two Electron Energy	3467.62670517	Eh
Potential Energy	-4095.19644282	Eh
Kinetic Energy	2044.53676880	Eh
Virial Ratio	2.00299476
Dispersion correction	-0.025225388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44325	3.44685	1.00360
y	38.25898	-37.30297	0.95601
z	1.62704	-0.68420	0.94284
μ [Debye]			4.26091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65967402	Eh
Final Single Point Energy	-2050.6848994
Nuclear Repulsion	2743.34315922	Eh
Dispersion correction	-0.025225388	Eh

Report data

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