Cyfluthrin_CONF301_gas

Title:	Cyfluthrin_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454958
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_CONF301_gas
Cl	-3.724958	3.328211	1.115568
Cl	-4.976619	5.449649	-0.390119
F	4.307023	-2.259003	-1.963357
O	0.107264	1.444629	0.820291
O	-1.293342	0.067614	-0.251167
O	2.476781	-3.734981	-0.691162
N	1.943106	1.210188	3.572409
C	-1.222921	2.446481	-2.329744
C	-2.521268	2.422576	-1.591473
C	-1.236187	2.397957	-0.807395
C	-0.745253	3.750236	-2.924134
C	-0.817349	1.235391	-3.133968
C	-3.396681	3.614032	-1.527811
C	-0.853990	1.171149	-0.084631
C	-3.954574	4.069814	-0.414186
C	0.701599	0.322521	1.451174
C	1.675213	-0.373521	0.530635
C	1.390367	0.843650	2.634568
C	1.603627	-1.746162	0.361317
C	2.633345	0.365704	-0.151594
C	2.504766	-2.399759	-0.468855
C	3.515452	-0.273426	-1.004780
C	3.450147	-1.644711	-1.152213
C	2.223461	-4.578122	0.358399
C	2.811885	-4.398132	1.603690
C	1.385797	-5.656266	0.120345
C	2.544347	-5.305914	2.616277
C	1.135684	-6.562096	1.140219
C	1.707291	-6.389235	2.391677
H	-3.047735	1.471146	-1.615095
H	-0.940097	3.318814	-0.318110
H	0.341282	3.749363	-3.021350
H	-1.163737	3.894808	-3.922362
H	-1.022188	4.614093	-2.319301
H	-1.212951	0.305385	-2.732746
H	-1.182734	1.337006	-4.157515
H	0.269524	1.144826	-3.179421
H	-3.620021	4.139120	-2.449247
H	-0.061424	-0.386169	1.789711
H	0.840606	-2.319434	0.873537
H	2.698855	1.437816	-0.021058
H	4.269652	0.281763	-1.546016
H	3.476250	-3.562906	1.785240
H	0.939972	-5.781735	-0.857338
H	3.002074	-5.165437	3.586394
H	0.482486	-7.404132	0.953758
H	1.504393	-7.094367	3.186093

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	1.715472
Cl2	C15	1.717294
F3	C23	1.330243
O4	C16	1.417877
O4	C14	1.348215
O5	C14	1.199397
O6	C21	1.353891
O6	C24	1.369904
N7	C18	1.148658
C8	C9	1.493761
C8	C11	1.510379
C8	C10	1.523180
C8	C12	1.509306
C9	C13	1.479854
C9	C10	1.505595
C9	H30	1.087633
C10	C14	1.474286
C10	H31	1.083996
C11	H34	1.090305
C11	H33	1.092011
C11	H32	1.090876
C12	H36	1.091549
C12	H37	1.091586
C12	H35	1.087378
C13	C15	1.326327
C13	H38	1.083809
C16	C18	1.465059
C16	C17	1.509898
C16	H39	1.095013
C17	C19	1.384896
C17	C20	1.389211
C19	C21	1.388678
C19	H40	1.083149
C20	H41	1.082014
C20	C22	1.383664
C21	C23	1.389540
C22	H42	1.081660
C22	C23	1.380733
C24	C25	1.389024
C24	C26	1.385910
C25	C27	1.385993
C25	H43	1.082563
C26	H44	1.081835
C26	C28	1.386805
C27	H45	1.081839
C27	C29	1.387333
C28	C29	1.386637
C28	H46	1.081878
C29	H47	1.081423

Total SCF energy

	Value	Units
Total Energy	-2149.91142579	Eh
Nuclear Repulsion	2912.87801412	Eh
Electronic Energy	-5062.78943992	Eh
One Electron Energy	-8738.97853847	Eh
Two Electron Energy	3676.18909855	Eh
Potential Energy	-4293.44506799	Eh
Kinetic Energy	2143.53364219	Eh
Virial Ratio	2.00297536
Dispersion correction	-0.024871342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90543	-13.25323	-0.34780
y	-16.68735	16.57779	-0.10956
z	-12.04835	10.79459	-1.25376
μ [Debye]			3.31886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91142579	Eh
Final Single Point Energy	-2149.93629713
Nuclear Repulsion	2912.87801412	Eh
Dispersion correction	-0.024871342	Eh

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