Cyfluthrin_beta_CONF154_gas

Title:	Cyfluthrin_beta_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455363
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF154_gas
Cl	-1.206944	-0.304174	1.699316
Cl	-4.069247	-0.611169	1.474858
F	2.064740	-3.174346	1.331502
O	1.114864	2.699461	-0.246095
O	0.593840	2.110514	-2.341127
O	2.028443	-2.619725	-1.354069
N	4.002538	3.639556	1.042960
C	-1.708575	3.887889	-0.036435
C	-1.635460	2.507959	0.528721
C	-1.152827	2.770373	-0.894526
C	-0.815677	4.955370	0.551293
C	-3.041297	4.433358	-0.494654
C	-2.797870	1.631196	0.741144
C	0.252478	2.507560	-1.261797
C	-2.706221	0.405830	1.244667
C	2.417861	2.138007	-0.390538
C	2.400312	0.706054	0.082364
C	3.302900	2.982808	0.412130
C	2.241411	-0.315602	-0.847648
C	2.426470	0.407190	1.437918
C	2.124423	-1.631420	-0.432070
C	2.311539	-0.905636	1.864252
C	2.166496	-1.910527	0.930815
C	0.943552	-3.458220	-1.322672
C	1.124548	-4.729110	-1.847357
C	-0.291368	-3.062699	-0.831690
C	0.057947	-5.612270	-1.870438
C	-1.346951	-3.962184	-0.852218
C	-1.180558	-5.237641	-1.368121
H	-0.830335	2.358817	1.238816
H	-1.816095	2.442621	-1.686505
H	-1.348940	5.477331	1.347230
H	0.104836	4.565088	0.976185
H	-0.549826	5.694697	-0.205665
H	-3.607604	4.824697	0.352160
H	-2.891587	5.252148	-1.199336
H	-3.659158	3.688684	-0.996041
H	-3.785863	1.981090	0.468901
H	2.748968	2.193831	-1.431477
H	2.200618	-0.100521	-1.907723
H	2.549519	1.192436	2.172688
H	2.346858	-1.156074	2.915894
H	2.095561	-5.019008	-2.226305
H	-0.442000	-2.066446	-0.437256
H	0.200908	-6.605178	-2.275695
H	-2.306860	-3.652739	-0.459866
H	-2.007764	-5.934076	-1.379760

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	C15	1.720071
Cl2	C15	1.716134
F3	C23	1.329715
O4	C16	1.426147
O4	C14	1.346175
O5	C14	1.199636
O6	C24	1.371513
O6	C21	1.355006
N7	C18	1.148372
C8	C9	1.492968
C8	C11	1.510697
C8	C10	1.514602
C8	C12	1.511175
C9	H30	1.083838
C9	C10	1.525591
C9	C13	1.471405
C10	H31	1.083779
C10	C14	1.476090
C11	H34	1.090993
C11	H32	1.091022
C11	H33	1.086369
C12	H36	1.090599
C12	H37	1.089808
C12	H35	1.091304
C13	C15	1.327952
C13	H38	1.082900
C16	C17	1.508123
C16	H39	1.093756
C16	C18	1.463304
C17	C20	1.388355
C17	C19	1.390666
C19	H40	1.082443
C19	C21	1.384835
C20	H41	1.082423
C20	C22	1.385093
C21	C23	1.391807
C22	C23	1.379184
C22	H42	1.081627
C24	C25	1.386800
C24	C26	1.386552
C25	C27	1.384970
C25	H43	1.081900
C26	H44	1.082030
C26	C28	1.386993
C27	H45	1.081914
C27	C29	1.388007
C28	C29	1.385869
C28	H46	1.082184
C29	H47	1.081400

Total SCF energy

	Value	Units
Total Energy	-2149.90946080	Eh
Nuclear Repulsion	3113.43709356	Eh
Electronic Energy	-5263.34655436	Eh
One Electron Energy	-9139.85036198	Eh
Two Electron Energy	3876.50380761	Eh
Potential Energy	-4293.44185465	Eh
Kinetic Energy	2143.53239384	Eh
Virial Ratio	2.00297503
Dispersion correction	-0.028405469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62849	4.17287	-1.45562
y	18.71199	-18.39822	0.31377
z	-10.86766	10.90511	0.03745
μ [Debye]			3.78607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9094608	Eh
Final Single Point Energy	-2149.93786627
Nuclear Repulsion	3113.43709356	Eh
Dispersion correction	-0.028405469	Eh

Report data

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