Cyfluthrin_CONF54_gas

Title:	Cyfluthrin_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455000
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_CONF54_gas
Cl	-2.310364	4.108991	-1.378977
Cl	-5.119205	3.744604	-1.936840
F	4.450558	-3.632454	0.314928
O	0.894035	1.293292	-0.791438
O	0.269557	1.960719	1.258652
O	2.500103	-2.735390	1.964661
N	3.339300	2.835659	-2.426389
C	-2.226598	0.194822	0.529846
C	-2.571673	1.643866	0.454219
C	-1.359590	1.144475	-0.289627
C	-3.026483	-0.793405	-0.283757
C	-1.736468	-0.370159	1.840214
C	-3.748979	2.128724	-0.299738
C	-0.016554	1.530358	0.174307
C	-3.727704	3.185802	-1.100455
C	2.268592	1.476887	-0.470343
C	2.925105	0.128377	-0.269723
C	2.860195	2.237975	-1.570881
C	2.450757	-0.672335	0.763813
C	3.942739	-0.346115	-1.084063
C	2.959573	-1.942618	0.960865
C	4.477761	-1.609495	-0.875791
C	3.973752	-2.404827	0.131395
C	1.223126	-3.214258	1.873293
C	0.588307	-3.524913	3.068409
C	0.577549	-3.416143	0.659970
C	-0.693452	-4.049267	3.045278
C	-0.706444	-3.942654	0.654716
C	-1.349842	-4.259472	1.840739
H	-2.339404	2.219887	1.346949
H	-1.451940	1.034941	-1.363821
H	-3.349486	-0.386269	-1.241987
H	-2.431087	-1.684921	-0.483339
H	-3.917058	-1.109674	0.262654
H	-1.215171	0.362736	2.451189
H	-2.586848	-0.735085	2.418637
H	-1.071758	-1.219900	1.675931
H	-4.694458	1.615029	-0.170639
H	2.364662	2.076917	0.440377
H	1.680036	-0.319032	1.438189
H	4.331955	0.259291	-1.891602
H	5.270648	-1.984804	-1.508233
H	1.104171	-3.358992	4.004917
H	1.064464	-3.178492	-0.276792
H	-1.183353	-4.290453	3.979278
H	-1.202167	-4.109738	-0.292774
H	-2.350485	-4.668948	1.826936

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	1.714265
Cl2	C15	1.716996
F3	C23	1.329698
O4	C16	1.423452
O4	C14	1.348346
O5	C14	1.201197
O6	C24	1.366870
O6	C21	1.359120
N7	C18	1.148330
C8	C12	1.508806
C8	C10	1.524821
C8	C9	1.491484
C8	C11	1.509423
C9	C10	1.507264
C9	H30	1.087527
C9	C13	1.479726
C10	H31	1.083706
C10	C14	1.472374
C11	H33	1.090472
C11	H32	1.090090
C11	H34	1.091657
C12	H35	1.087279
C12	H36	1.091279
C12	H37	1.091278
C13	C15	1.326278
C13	H38	1.083734
C16	H39	1.094841
C16	C17	1.513188
C16	C18	1.463022
C17	C19	1.390806
C17	C20	1.387037
C19	H40	1.083336
C19	C21	1.382513
C20	H41	1.081723
C20	C22	1.387716
C21	C23	1.389322
C22	H42	1.081439
C22	C23	1.378768
C24	C26	1.389129
C24	C25	1.388454
C25	C27	1.385059
C25	H43	1.081986
C26	H44	1.082168
C26	C28	1.387761
C27	C29	1.387785
C27	H45	1.081910
C28	C29	1.385996
C28	H46	1.082310
C29	H47	1.081271

Total SCF energy

	Value	Units
Total Energy	-2149.91158202	Eh
Nuclear Repulsion	3025.21250494	Eh
Electronic Energy	-5175.12408696	Eh
One Electron Energy	-8963.26202421	Eh
Two Electron Energy	3788.13793725	Eh
Potential Energy	-4293.44109879	Eh
Kinetic Energy	2143.52951677	Eh
Virial Ratio	2.00297736
Dispersion correction	-0.028547548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.30196	4.19057	-1.11139
y	-26.50354	25.12468	-1.37886
z	15.30521	-14.66884	0.63638
μ [Debye]			4.78333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91158202	Eh
Final Single Point Energy	-2149.94012957
Nuclear Repulsion	3025.21250494	Eh
Dispersion correction	-0.028547548	Eh

Report data

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