Cyhalothrin_CONF57_gas

Title:	Cyhalothrin_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455811
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF57_gas
Cl	3.279210	-4.392043	1.257715
F	4.367971	-5.682267	-1.247685
F	5.832089	-4.396286	-0.345369
F	4.920889	-3.838700	-2.214228
O	-1.457401	-0.901185	-1.379346
O	-0.996441	-1.777441	0.626946
O	-1.769148	3.829254	0.247912
N	-4.194503	-0.328027	-3.150682
C	1.766918	-0.411756	-0.138130
C	1.872079	-1.913369	-0.076322
C	0.779735	-1.269609	-0.899114
C	1.341383	0.313546	1.116105
C	2.743307	0.383249	-0.971733
C	2.944109	-2.640654	-0.760611
C	-0.620148	-1.371713	-0.435484
C	3.598091	-3.693684	-0.283692
C	-2.808064	-0.734300	-0.974338
C	4.687171	-4.406382	-1.029245
C	-2.966563	0.433139	-0.027374
C	-3.568204	-0.509624	-2.205567
C	-2.333468	1.633696	-0.314185
C	-3.742923	0.303259	1.112319
C	-2.468207	2.705607	0.555627
C	-3.886330	1.387292	1.964203
C	-3.251270	2.588657	1.699531
C	-2.225787	5.046026	0.678944
C	-1.372905	5.835930	1.432101
C	-3.491056	5.498946	0.329667
C	-1.789573	7.096781	1.833606
C	-3.898578	6.756379	0.744698
C	-3.052223	7.559183	1.496733
H	1.531663	-2.352167	0.854321
H	0.898208	-1.265574	-1.977250
H	2.223618	0.576189	1.701549
H	0.820181	1.240204	0.867872
H	0.687022	-0.277148	1.752535
H	2.326094	1.365230	-1.198543
H	3.676303	0.535549	-0.427269
H	2.986956	-0.089266	-1.922532
H	3.230812	-2.294183	-1.745536
H	-3.189169	-1.645893	-0.501998
H	-1.732159	1.751097	-1.207134
H	-4.222913	-0.638683	1.342225
H	-4.486260	1.292212	2.858860
H	-3.358537	3.420887	2.382501
H	-0.390378	5.465107	1.692987
H	-4.147665	4.877377	-0.265935
H	-1.122663	7.716248	2.418212
H	-4.882680	7.113003	0.471175
H	-3.374382	8.541579	1.813767

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	C16	1.722012
F2	C18	1.333224
F3	C18	1.333651
F4	C18	1.334568
O5	C17	1.419920
O5	C15	1.346575
O6	C15	1.197902
O7	C23	1.358659
O7	C26	1.369249
N8	C20	1.148247
C9	C11	1.513122
C9	C12	1.510049
C9	C13	1.510054
C9	C10	1.506559
C10	C11	1.511499
C10	H32	1.083754
C10	C14	1.465074
C11	H33	1.084633
C11	C15	1.478192
C12	H35	1.091772
C12	H34	1.090901
C12	H36	1.087268
C13	H38	1.090925
C13	H39	1.089336
C13	H37	1.090778
C14	H40	1.082736
C14	C16	1.328163
C16	C18	1.499961
C17	C20	1.464315
C17	H41	1.095147
C17	C19	1.511548
C19	C21	1.387230
C19	C22	1.385101
C21	H42	1.082919
C21	C23	1.386983
C22	C24	1.386146
C22	H43	1.081897
C23	C25	1.391180
C24	C25	1.384424
C24	H44	1.081373
C25	H45	1.081925
C26	C28	1.388538
C26	C27	1.385136
C27	C29	1.387286
C27	H46	1.082095
C28	C30	1.385447
C28	H47	1.082693
C29	H48	1.081791
C29	C31	1.386212
C30	C31	1.387936
C30	H49	1.081874
C31	H50	1.081387

Total SCF energy

	Value	Units
Total Energy	-1928.16471773	Eh
Nuclear Repulsion	3064.34357524	Eh
Electronic Energy	-4992.50829297	Eh
One Electron Energy	-8735.34396512	Eh
Two Electron Energy	3742.83567215	Eh
Potential Energy	-3849.85388662	Eh
Kinetic Energy	1921.68916888	Eh
Virial Ratio	2.00336972
Dispersion correction	-0.025275153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.35355	30.29446	-0.05909
y	52.05211	-50.31674	1.73537
z	10.56302	-9.37098	1.19203
μ [Debye]			5.35346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16471773	Eh
Final Single Point Energy	-1928.18999289
Nuclear Repulsion	3064.34357524	Eh
Dispersion correction	-0.025275153	Eh

Report data

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