Cyfluthrin_CONF95_gas

Title:	Cyfluthrin_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455019
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_CONF95_gas
Cl	-4.977976	2.410749	1.068241
Cl	-5.288931	4.459479	-0.938363
F	5.083772	-3.203710	-1.180548
O	1.227468	1.622730	-0.313763
O	-0.199507	0.523943	1.021380
O	2.942201	-3.537350	0.297556
N	3.759791	3.502488	0.691139
C	-1.958048	0.529116	-1.572106
C	-2.450681	1.557258	-0.597509
C	-0.987561	1.540998	-0.992274
C	-2.270887	0.684000	-3.041908
C	-1.931906	-0.912487	-1.124893
C	-3.289376	2.690020	-1.010685
C	0.012351	1.160628	0.024997
C	-4.371239	3.120663	-0.373084
C	2.311562	1.331918	0.569487
C	3.093394	0.133329	0.091112
C	3.123343	2.548964	0.625680
C	2.638231	-1.133663	0.455411
C	4.210451	0.266107	-0.716088
C	3.298796	-2.266783	0.010968
C	4.887236	-0.866216	-1.149976
C	4.434306	-2.111451	-0.784075
C	1.790060	-3.761703	1.008982
C	1.872893	-3.980090	2.373825
C	0.571805	-3.810095	0.349387
C	0.715718	-4.256708	3.086801
C	-0.578593	-4.084396	1.072937
C	-0.510417	-4.306900	2.440765
H	-2.645709	1.174591	0.397796
H	-0.655114	2.307859	-1.682769
H	-2.205573	1.714377	-3.388760
H	-1.573439	0.096957	-3.640725
H	-3.278922	0.326178	-3.256679
H	-1.142658	-1.461633	-1.642664
H	-1.774662	-1.028300	-0.055621
H	-2.882649	-1.385659	-1.375718
H	-3.014217	3.231395	-1.907294
H	1.931468	1.143389	1.577909
H	1.764643	-1.231624	1.087171
H	4.576253	1.243187	-1.002224
H	5.770239	-0.783136	-1.769032
H	2.835313	-3.944846	2.867359
H	0.529017	-3.644861	-0.719505
H	0.775823	-4.433187	4.152326
H	-1.531612	-4.128302	0.562690
H	-1.410037	-4.522746	3.000719

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	1.717418
Cl2	C15	1.718757
F3	C23	1.331175
O4	C14	1.343431
O4	C16	1.428272
O5	C14	1.201262
O6	C21	1.350420
O6	C24	1.372549
N7	C18	1.148285
C8	C10	1.517220
C8	C11	1.510687
C8	C9	1.499868
C8	C12	1.509603
C9	C10	1.515528
C9	H30	1.084021
C9	C13	1.468766
C10	C14	1.476261
C10	H31	1.084150
C11	H32	1.089151
C11	H34	1.091008
C11	H33	1.090704
C12	H36	1.086959
C12	H35	1.092044
C12	H37	1.091200
C13	H38	1.082916
C13	C15	1.327560
C16	C17	1.508880
C16	H39	1.094043
C16	C18	1.464017
C17	C19	1.394688
C17	C20	1.384564
C19	H40	1.082531
C19	C21	1.384860
C20	H41	1.081837
C20	C22	1.388687
C21	C23	1.394849
C22	H42	1.081585
C22	C23	1.374642
C24	C26	1.386201
C24	C25	1.384684
C25	H43	1.082160
C25	C27	1.387049
C26	H44	1.082434
C26	C28	1.386427
C27	H45	1.081712
C27	C29	1.386827
C28	C29	1.387483
C28	H46	1.081908
C29	H47	1.081413

Total SCF energy

	Value	Units
Total Energy	-2149.91421054	Eh
Nuclear Repulsion	2931.93484261	Eh
Electronic Energy	-5081.84905314	Eh
One Electron Energy	-8776.85026045	Eh
Two Electron Energy	3695.00120730	Eh
Potential Energy	-4293.43427132	Eh
Kinetic Energy	2143.52006079	Eh
Virial Ratio	2.00298301
Dispersion correction	-0.025017315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83763	-5.69648	-0.85885
y	-20.71778	19.59817	-1.11962
z	-5.74579	5.16882	-0.57697
μ [Debye]			3.87493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91421054	Eh
Final Single Point Energy	-2149.93922785
Nuclear Repulsion	2931.93484261	Eh
Dispersion correction	-0.025017315	Eh

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