Cypermethrin_beta_CONF72_gas

Title:	Cypermethrin_beta_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457136
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_beta_CONF72_gas
Cl	-1.022063	-0.745543	-2.407787
Cl	-3.132532	-2.072340	-3.875124
O	1.509052	-1.937844	0.339836
O	0.051026	-0.819094	1.615815
O	1.233016	3.798296	0.290277
N	4.798967	-1.986747	-0.030449
C	-1.858590	-3.246336	1.059161
C	-2.103524	-2.167946	0.061719
C	-0.689152	-2.667011	0.283830
C	-2.049463	-2.939438	2.523993
C	-2.225164	-4.664385	0.690793
C	-2.758563	-2.408556	-1.242483
C	0.283310	-1.710458	0.844687
C	-2.359045	-1.821383	-2.363878
C	2.490351	-0.939361	0.599566
C	2.215865	0.306385	-0.208550
C	3.774742	-1.543736	0.240530
C	1.891724	1.480490	0.451235
C	2.220952	0.250497	-1.596474
C	1.548086	2.608691	-0.283767
C	1.892858	1.386116	-2.318818
C	1.547074	2.561370	-1.671357
C	0.687846	3.845457	1.544060
C	1.180213	4.807307	2.413223
C	-0.352671	3.009373	1.930359
C	0.623976	4.935772	3.676897
C	-0.889755	3.140928	3.201266
C	-0.407565	4.100978	4.079044
H	-2.287922	-1.183105	0.484327
H	-0.285357	-3.310039	-0.489350
H	-1.817367	-1.908089	2.774749
H	-1.420306	-3.584404	3.139259
H	-3.087159	-3.127582	2.804238
H	-3.277963	-4.856443	0.906914
H	-1.634901	-5.374844	1.270721
H	-2.057299	-4.881468	-0.364534
H	-3.617655	-3.067630	-1.291122
H	2.522144	-0.694519	1.666100
H	1.883711	1.504053	1.533041
H	2.479735	-0.666232	-2.110653
H	1.896658	1.356431	-3.400039
H	1.277904	3.445791	-2.233397
H	1.989642	5.450709	2.094357
H	-0.735446	2.254214	1.255925
H	1.008397	5.688673	4.352200
H	-1.694679	2.484494	3.503559
H	-0.834516	4.198176	5.067947

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	1.716648
Cl2	C14	1.716137
O3	C15	1.423859
O3	C13	1.344999
O4	C13	1.201301
O5	C20	1.357923
O5	C23	1.367994
N6	C17	1.148358
C7	C8	1.489231
C7	C10	1.508758
C7	C11	1.510276
C7	C9	1.518006
C8	H29	1.087434
C8	C9	1.516195
C8	C12	1.479159
C9	H30	1.083671
C9	C13	1.474868
C10	H33	1.091214
C10	H32	1.091042
C10	H31	1.086475
C11	H34	1.091779
C11	H36	1.090421
C11	H35	1.090632
C12	H37	1.083874
C12	C14	1.327371
C15	C17	1.464184
C15	H38	1.094739
C15	C16	1.510059
C16	C19	1.389058
C16	C18	1.385246
C18	H39	1.082092
C18	C20	1.389659
C19	C21	1.385300
C19	H40	1.082470
C20	C22	1.388397
C21	C22	1.385639
C21	H41	1.081635
C22	H42	1.081916
C23	C24	1.386732
C23	C25	1.389582
C24	H43	1.082043
C24	C26	1.386642
C25	C27	1.385991
C25	H44	1.082425
C26	H45	1.081977
C26	C28	1.386607
C27	C28	1.387335
C27	H46	1.081753
C28	H47	1.081510

Total SCF energy

	Value	Units
Total Energy	-2050.65893481	Eh
Nuclear Repulsion	2876.20061540	Eh
Electronic Energy	-4926.85955021	Eh
One Electron Energy	-8527.84037971	Eh
Two Electron Energy	3600.98082950	Eh
Potential Energy	-4095.19841302	Eh
Kinetic Energy	2044.53947820	Eh
Virial Ratio	2.00299307
Dispersion correction	-0.026875655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84524	2.16590	-1.67935
y	-1.46238	1.28921	-0.17317
z	28.09683	-27.48473	0.61210
μ [Debye]			4.56454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65893481	Eh
Final Single Point Energy	-2050.68581047
Nuclear Repulsion	2876.2006154	Eh
Dispersion correction	-0.026875655	Eh

Report data

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