Cyfluthrin_beta_CONF281_gas

Title:	Cyfluthrin_beta_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455396
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_CONF281_gas
Cl	-3.176219	2.479548	2.376993
Cl	-5.615589	3.680451	1.409567
F	4.771308	-1.855391	-2.406039
O	0.030255	0.691227	0.712244
O	0.855255	2.775138	0.730906
O	2.638723	-3.291998	-1.790542
N	0.397370	-1.580138	3.098882
C	-1.318296	3.288455	-1.460098
C	-1.839892	3.724926	-0.133007
C	-1.269702	2.332850	-0.277161
C	-0.063276	3.930135	-1.997902
C	-2.307078	2.909630	-2.537589
C	-3.287229	3.908505	0.112514
C	-0.015892	2.005942	0.426931
C	-3.937011	3.418423	1.159902
C	1.197070	0.208997	1.370733
C	2.174558	-0.363517	0.376970
C	0.738139	-0.794189	2.333839
C	1.930715	-1.600706	-0.210532
C	3.288307	0.374748	0.008860
C	2.810015	-2.114571	-1.149575
C	4.168036	-0.127079	-0.939749
C	3.927566	-1.360261	-1.503580
C	1.987746	-4.323745	-1.165203
C	2.311868	-4.717283	0.126341
C	1.023524	-5.003007	-1.892493
C	1.651034	-5.796814	0.690605
C	0.378936	-6.089179	-1.319506
C	0.684465	-6.486771	-0.026847
H	-1.197076	4.414202	0.409637
H	-1.985008	1.520096	-0.316911
H	0.618507	4.252587	-1.215612
H	0.475259	3.242427	-2.651804
H	-0.329464	4.806903	-2.590687
H	-2.612170	3.790699	-3.105603
H	-1.856365	2.206048	-3.238672
H	-3.207836	2.444847	-2.135648
H	-3.855119	4.505841	-0.591436
H	1.676429	1.015144	1.933774
H	1.057638	-2.176668	0.073127
H	3.471558	1.344361	0.452004
H	5.045289	0.431616	-1.236525
H	3.071072	-4.190459	0.690124
H	0.788795	-4.684367	-2.899667
H	1.898710	-6.100420	1.699060
H	-0.371556	-6.621614	-1.888482
H	0.174461	-7.329581	0.419257

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	1.715110
Cl2	C15	1.717153
F3	C23	1.330972
O4	C14	1.346109
O4	C16	1.423942
O5	C14	1.201233
O6	C24	1.370884
O6	C21	1.351486
N7	C18	1.148534
C8	C12	1.510690
C8	C11	1.508662
C8	C9	1.491221
C8	C10	1.521474
C9	C13	1.479448
C9	H30	1.087555
C9	C10	1.511216
C10	C14	1.474671
C10	H31	1.083426
C11	H32	1.086637
C11	H34	1.091317
C11	H33	1.091123
C12	H35	1.091789
C12	H36	1.090728
C12	H37	1.090387
C13	H38	1.083907
C13	C15	1.326431
C16	C17	1.506924
C16	H39	1.093926
C16	C18	1.464436
C17	C20	1.385993
C17	C19	1.391134
C19	C21	1.385290
C19	H40	1.083724
C20	C22	1.387664
C20	H41	1.081715
C21	C23	1.393995
C22	C23	1.377123
C22	H42	1.081568
C24	C26	1.385667
C24	C25	1.388529
C25	H43	1.082490
C25	C27	1.385815
C26	H44	1.082141
C26	C28	1.386931
C27	C29	1.387456
C27	H45	1.081897
C28	H46	1.081878
C28	C29	1.386504
C29	H47	1.081407

Total SCF energy

	Value	Units
Total Energy	-2149.91298677	Eh
Nuclear Repulsion	2913.11641920	Eh
Electronic Energy	-5063.02940597	Eh
One Electron Energy	-8739.71682941	Eh
Two Electron Energy	3676.68742345	Eh
Potential Energy	-4293.43602492	Eh
Kinetic Energy	2143.52303815	Eh
Virial Ratio	2.00298105
Dispersion correction	-0.024328498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.66762	-9.78526	-0.11764
y	-4.30459	4.98712	0.68253
z	-18.46033	17.24671	-1.21361
μ [Debye]			3.55174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91298677	Eh
Final Single Point Energy	-2149.93731527
Nuclear Repulsion	2913.1164192	Eh
Dispersion correction	-0.024328498	Eh

Report data

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