Cypermethrin_CONF163_gas

Title:	Cypermethrin_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456630
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_CONF163_gas
Cl	-0.580588	-4.512869	0.934097
Cl	-3.187054	-5.380380	1.822531
O	1.258324	-0.565086	0.734854
O	0.552993	-1.154841	-1.313731
O	1.019794	4.355364	-0.400234
N	4.245574	-1.606901	1.714905
C	-2.221111	-0.566193	0.116676
C	-2.026138	-2.018085	-0.168728
C	-0.939629	-1.265045	0.552514
C	-2.207587	0.412498	-1.030581
C	-3.140664	-0.159769	1.243094
C	-2.796534	-3.064206	0.539172
C	0.336086	-1.016060	-0.142474
C	-2.257791	-4.170005	1.035067
C	2.552318	-0.266164	0.244032
C	2.811759	1.227691	0.248250
C	3.499594	-1.007529	1.079952
C	1.768981	2.091002	-0.062479
C	4.084295	1.730309	0.481238
C	2.008079	3.455589	-0.147848
C	4.306804	3.097040	0.399743
C	3.279312	3.965439	0.079374
C	-0.027259	4.029879	-1.214346
C	-1.292819	4.429572	-0.811129
C	0.154207	3.381864	-2.430287
C	-2.382008	4.186081	-1.634429
C	-0.945303	3.132983	-3.236579
C	-2.215113	3.533317	-2.846226
H	-1.787205	-2.256770	-1.202444
H	-0.846837	-1.426664	1.620292
H	-1.870967	1.398490	-0.704548
H	-3.217936	0.533280	-1.424264
H	-1.572230	0.096054	-1.854217
H	-3.126609	-0.867403	2.072483
H	-4.170616	-0.081592	0.889322
H	-2.852236	0.816025	1.635795
H	-3.869280	-2.943044	0.633741
H	2.656863	-0.637844	-0.781859
H	0.768346	1.717953	-0.233385
H	4.902921	1.069936	0.735569
H	5.297708	3.488456	0.586127
H	3.448887	5.031744	0.012743
H	-1.414018	4.937793	0.136491
H	1.142688	3.077495	-2.749656
H	-3.367182	4.504050	-1.319991
H	-0.802781	2.627846	-4.182601
H	-3.066828	3.339317	-3.483882

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	1.714865
Cl2	C14	1.717160
O3	C15	1.415868
O3	C13	1.350409
O4	C13	1.199230
O5	C20	1.360147
O5	C23	1.365664
N6	C17	1.148433
C7	C8	1.492468
C7	C9	1.523334
C7	C11	1.509826
C7	C10	1.508051
C8	C9	1.505909
C8	H29	1.087487
C8	C12	1.479527
C9	H30	1.083919
C9	C13	1.473924
C10	H33	1.087286
C10	H31	1.091692
C10	H32	1.091045
C11	H34	1.090335
C11	H35	1.091818
C11	H36	1.090678
C12	H37	1.083701
C12	C14	1.326253
C15	C16	1.516222
C15	H38	1.096142
C15	C17	1.464826
C16	C19	1.387896
C16	C18	1.388972
C18	C20	1.388003
C18	H39	1.081501
C19	C21	1.387121
C19	H40	1.082093
C20	C22	1.388384
C21	H41	1.081590
C21	C22	1.382929
C22	H42	1.081759
C23	C25	1.389736
C23	C24	1.387076
C24	H43	1.082110
C24	C26	1.386883
C25	H44	1.082466
C25	C27	1.385991
C26	H45	1.081917
C26	C28	1.386509
C27	C28	1.387465
C27	H46	1.081866
C28	H47	1.081508

Total SCF energy

	Value	Units
Total Energy	-2050.65896852	Eh
Nuclear Repulsion	2831.54868972	Eh
Electronic Energy	-4882.20765824	Eh
One Electron Energy	-8438.19260722	Eh
Two Electron Energy	3555.98494898	Eh
Potential Energy	-4095.19019388	Eh
Kinetic Energy	2044.53122536	Eh
Virial Ratio	2.00299714
Dispersion correction	-0.027499632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.24795	5.78654	-1.46141
y	36.38853	-34.98470	1.40384
z	-12.86497	12.13676	-0.72821
μ [Debye]			5.47329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65896852	Eh
Final Single Point Energy	-2050.68646815
Nuclear Repulsion	2831.54868972	Eh
Dispersion correction	-0.027499632	Eh

Report data

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