Cyfluthrin_CONF343_gas

Title:	Cyfluthrin_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454979
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_CONF343_gas
Cl	-1.768834	3.797203	-2.439014
Cl	-4.532676	4.622699	-2.542064
F	4.031315	-3.291951	1.934207
O	0.230161	0.892176	-0.798479
O	0.586290	2.389575	0.828694
O	2.443816	-3.944896	-0.183324
N	1.905785	0.387441	-3.602405
C	-2.465318	1.989826	1.442886
C	-2.291046	3.152094	0.526207
C	-1.648538	1.827227	0.172941
C	-3.787280	1.258685	1.440040
C	-1.802778	2.026897	2.797748
C	-3.390744	3.676868	-0.312808
C	-0.175725	1.757595	0.148397
C	-3.249374	3.990278	-1.594207
C	1.629599	0.797292	-1.036598
C	2.263954	-0.305505	-0.229948
C	1.772107	0.564608	-2.475880
C	2.030076	-1.638225	-0.554840
C	3.064357	0.008642	0.857717
C	2.618625	-2.649789	0.179957
C	3.662107	-0.999390	1.600490
C	3.444598	-2.313950	1.250014
C	1.785456	-4.790933	0.668009
C	0.886325	-4.347713	1.627058
C	2.028755	-6.146789	0.499396
C	0.236086	-5.278129	2.425621
C	1.368478	-7.061881	1.301096
C	0.471210	-6.634380	2.270277
H	-1.586062	3.905619	0.869414
H	-2.131693	1.258779	-0.612935
H	-3.654447	0.228168	1.771679
H	-4.492252	1.736349	2.123104
H	-4.248575	1.230460	0.452517
H	-2.479976	2.483908	3.521303
H	-1.580258	1.017697	3.147882
H	-0.876254	2.594654	2.802923
H	-4.359494	3.845519	0.142860
H	2.120270	1.747079	-0.803083
H	1.408175	-1.907975	-1.400129
H	3.228435	1.042610	1.129985
H	4.303642	-0.768660	2.439984
H	0.680635	-3.292565	1.753864
H	2.732984	-6.472858	-0.254357
H	-0.463959	-4.931770	3.174375
H	1.562876	-8.118055	1.169587
H	-0.038960	-7.352449	2.897537

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	1.715510
Cl2	C15	1.716174
F3	C23	1.329979
O4	C14	1.345462
O4	C16	1.422719
O5	C14	1.201195
O6	C21	1.356405
O6	C24	1.368935
N7	C18	1.148180
C8	C10	1.518660
C8	C9	1.490482
C8	C12	1.508637
C8	C11	1.510682
C9	C10	1.514228
C9	H30	1.087471
C9	C13	1.479415
C10	H31	1.083593
C10	C14	1.474662
C11	H32	1.090685
C11	H34	1.090317
C11	H33	1.091662
C12	H37	1.086656
C12	H35	1.091324
C12	H36	1.091143
C13	C15	1.326723
C13	H38	1.083768
C16	C17	1.506404
C16	C18	1.464917
C16	H39	1.094250
C17	C20	1.386488
C17	C19	1.391545
C19	H40	1.083531
C19	C21	1.381875
C20	H41	1.081731
C20	C22	1.387496
C21	C23	1.392854
C22	H42	1.081459
C22	C23	1.377756
C24	C26	1.387793
C24	C25	1.387320
C25	H43	1.082463
C25	C27	1.387872
C26	H44	1.081852
C26	C28	1.384226
C27	C29	1.385219
C27	H45	1.081970
C28	C29	1.388221
C28	H46	1.081937
C29	H47	1.081366

Total SCF energy

	Value	Units
Total Energy	-2149.91196668	Eh
Nuclear Repulsion	2909.69632131	Eh
Electronic Energy	-5059.60828798	Eh
One Electron Energy	-8732.62587637	Eh
Two Electron Energy	3673.01758838	Eh
Potential Energy	-4293.44740244	Eh
Kinetic Energy	2143.53543576	Eh
Virial Ratio	2.00297477
Dispersion correction	-0.024297466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.20661	4.27496	-0.93165
y	-18.22115	18.24600	0.02484
z	28.06372	-26.12960	1.93413
μ [Debye]			5.45714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91196668	Eh
Final Single Point Energy	-2149.93626414
Nuclear Repulsion	2909.69632131	Eh
Dispersion correction	-0.024297466	Eh

Report data

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