Cyfluthrin_beta_CONF157_gas

Title:	Cyfluthrin_beta_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455365
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_CONF157_gas
Cl	-1.181119	-0.412168	1.721108
Cl	-4.040750	-0.759534	1.525771
F	2.139727	-3.166453	1.191390
O	1.057538	2.734395	-0.164075
O	0.497770	2.170472	-2.255404
O	2.067662	-2.524255	-1.473267
N	3.949175	3.695844	1.095229
C	-1.781447	3.837425	0.160784
C	-1.674681	2.435707	0.663873
C	-1.226340	2.768137	-0.756452
C	-0.895464	4.894482	0.777645
C	-3.131311	4.380117	-0.248608
C	-2.817846	1.530550	0.859648
C	0.174551	2.541395	-1.161338
C	-2.698006	0.287752	1.311989
C	2.368370	2.205182	-0.353708
C	2.388498	0.758369	0.069782
C	3.251702	3.041498	0.459616
C	2.240472	-0.234566	-0.892264
C	2.435209	0.415576	1.414213
C	2.153767	-1.565427	-0.519843
C	2.351246	-0.912662	1.797456
C	2.215293	-1.888541	0.832302
C	0.994238	-3.377433	-1.469212
C	-0.241904	-3.020926	-0.952218
C	1.187835	-4.621531	-2.050510
C	-1.285393	-3.933260	-1.004053
C	0.133133	-5.517382	-2.104394
C	-1.106230	-5.182280	-1.576950
H	-0.852331	2.269821	1.350117
H	-1.901273	2.462667	-1.547413
H	-0.648404	5.665387	0.046240
H	-1.426444	5.378693	1.598560
H	0.035102	4.501606	1.177166
H	-3.007113	5.229116	-0.921805
H	-3.747902	3.647290	-0.768660
H	-3.686398	4.728024	0.624158
H	-3.815726	1.873303	0.615882
H	2.677081	2.303417	-1.398445
H	2.183312	0.014958	-1.943921
H	2.550921	1.178524	2.173305
H	2.403433	-1.197411	2.839595
H	-0.402793	-2.045017	-0.513498
H	2.159486	-4.880885	-2.449386
H	-2.246062	-3.654803	-0.590854
H	0.285886	-6.489048	-2.555019
H	-1.924211	-5.888666	-1.613602

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	1.719946
Cl2	C15	1.716238
F3	C23	1.329554
O4	C14	1.345901
O4	C16	1.426292
O5	C14	1.199598
O6	C24	1.371192
O6	C21	1.354911
N7	C18	1.148321
C8	C9	1.493088
C8	C11	1.510911
C8	C10	1.514213
C8	C12	1.511373
C9	H30	1.083840
C9	C10	1.526055
C9	C13	1.471211
C10	H31	1.083728
C10	C14	1.475751
C11	H34	1.086242
C11	H32	1.091002
C11	H33	1.091009
C12	H35	1.090605
C12	H36	1.089805
C12	H37	1.091275
C13	C15	1.327976
C13	H38	1.082897
C16	H39	1.093814
C16	C17	1.507653
C16	C18	1.463283
C17	C19	1.390455
C17	C20	1.388230
C19	H40	1.082364
C19	C21	1.384704
C20	H41	1.082451
C20	C22	1.384970
C21	C23	1.391576
C22	C23	1.379255
C22	H42	1.081600
C24	C26	1.386783
C24	C25	1.386516
C25	H43	1.082016
C25	C27	1.387051
C26	H44	1.081884
C26	C28	1.384864
C27	C29	1.385771
C27	H45	1.082200
C28	H46	1.081911
C28	C29	1.387988
C29	H47	1.081396

Total SCF energy

	Value	Units
Total Energy	-2149.90943088	Eh
Nuclear Repulsion	3114.44986027	Eh
Electronic Energy	-5264.35929115	Eh
One Electron Energy	-9141.87465613	Eh
Two Electron Energy	3877.51536498	Eh
Potential Energy	-4293.44761464	Eh
Kinetic Energy	2143.53818376	Eh
Virial Ratio	2.00297230
Dispersion correction	-0.028435786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.10635	4.64966	-1.45669
y	19.04880	-18.75292	0.29588
z	-10.06990	10.14408	0.07418
μ [Debye]			3.78293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90943088	Eh
Final Single Point Energy	-2149.93786667
Nuclear Repulsion	3114.44986027	Eh
Dispersion correction	-0.028435786	Eh

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