Cyfluthrin_CONF71_gas

Title:	Cyfluthrin_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455008
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_CONF71_gas
Cl	-3.079223	5.764181	-1.174911
Cl	-5.619327	4.429034	-1.472613
F	4.563363	-1.948833	2.626746
O	0.010268	0.182657	-1.069793
O	0.732535	2.255330	-0.627507
O	2.511847	-3.458321	1.899753
N	0.969033	-2.030549	-3.348102
C	-1.756664	2.302153	1.273869
C	-2.092764	3.010448	-0.005040
C	-1.501692	1.613948	-0.053341
C	-2.863805	1.716710	2.117985
C	-0.612032	2.837893	2.099270
C	-3.478237	3.201293	-0.454017
C	-0.140604	1.432266	-0.593844
C	-3.982331	4.319933	-0.960244
C	1.304846	-0.162127	-1.552254
C	2.194314	-0.642744	-0.434454
C	1.096552	-1.207616	-2.557116
C	1.920804	-1.856114	0.188413
C	3.252408	0.139921	-0.001984
C	2.721594	-2.306226	1.224327
C	4.053871	-0.298357	1.042196
C	3.789527	-1.511931	1.637161
C	1.994098	-4.545852	1.245925
C	1.004070	-5.264841	1.896279
C	2.467967	-4.951140	0.005166
C	0.483256	-6.401462	1.296365
C	1.929110	-6.081752	-0.587933
C	0.937317	-6.810850	0.051973
H	-1.400438	3.798790	-0.277641
H	-2.185390	0.806740	-0.290336
H	-3.313406	2.488362	2.744648
H	-3.660865	1.264180	1.529663
H	-2.466928	0.942152	2.775548
H	-0.136030	2.036000	2.666379
H	0.153421	3.326875	1.503106
H	-0.993274	3.567360	2.815558
H	-4.158344	2.361860	-0.378991
H	1.768823	0.693874	-2.051681
H	1.088755	-2.465419	-0.144723
H	3.453415	1.094222	-0.469051
H	4.888683	0.294020	1.391312
H	0.652777	-4.936220	2.865436
H	3.247327	-4.393312	-0.497981
H	-0.287954	-6.964530	1.804856
H	2.292788	-6.393729	-1.557698
H	0.523013	-7.692806	-0.416900

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	1.716840
Cl2	C15	1.718773
F3	C23	1.330032
O4	C14	1.345664
O4	C16	1.423930
O5	C14	1.200391
O6	C24	1.370503
O6	C21	1.351857
N7	C18	1.148538
C8	C9	1.500084
C8	C12	1.509466
C8	C10	1.516616
C8	C11	1.510310
C9	H30	1.084025
C9	C13	1.468856
C9	C10	1.517205
C10	C14	1.475707
C10	H31	1.084064
C11	H34	1.090798
C11	H33	1.089133
C11	H32	1.091006
C12	H37	1.091117
C12	H36	1.086477
C12	H35	1.091432
C13	C15	1.327303
C13	H38	1.082969
C16	C17	1.507190
C16	H39	1.094276
C16	C18	1.464985
C17	C20	1.385337
C17	C19	1.391056
C19	C21	1.384552
C19	H40	1.083761
C20	C22	1.387351
C20	H41	1.081317
C21	C23	1.393491
C22	C23	1.377179
C22	H42	1.081528
C24	C26	1.388630
C24	C25	1.385663
C25	H43	1.081972
C25	C27	1.386741
C26	C28	1.385791
C26	H44	1.082465
C27	H45	1.081838
C27	C29	1.386464
C28	H46	1.081682
C28	C29	1.387342
C29	H47	1.081358

Total SCF energy

	Value	Units
Total Energy	-2149.91460233	Eh
Nuclear Repulsion	2864.88909063	Eh
Electronic Energy	-5014.80369295	Eh
One Electron Energy	-8642.96116445	Eh
Two Electron Energy	3628.15747150	Eh
Potential Energy	-4293.44398891	Eh
Kinetic Energy	2143.52938659	Eh
Virial Ratio	2.00297883
Dispersion correction	-0.023465308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.11626	-7.36785	-0.25160
y	-21.79774	21.77082	-0.02692
z	13.96955	-12.96306	1.00649
μ [Debye]			2.63791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91460233	Eh
Final Single Point Energy	-2149.93806763
Nuclear Repulsion	2864.88909063	Eh
Dispersion correction	-0.023465308	Eh

Report data

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