Cyfluthrin_CONF147_gas

Title:	Cyfluthrin_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454900
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_CONF147_gas
Cl	-4.503021	4.181408	1.554967
Cl	-4.292415	6.456518	-0.207317
F	1.347186	-4.604490	-1.408340
O	0.928909	1.595956	-0.523535
O	-0.706103	0.870347	0.819991
O	1.338436	-3.987051	1.243436
N	4.229770	1.639416	-0.423229
C	-2.434654	1.817011	-1.660968
C	-2.586421	2.768968	-0.510605
C	-1.201076	2.378006	-0.979070
C	-2.680300	2.292186	-3.073676
C	-2.840187	0.378980	-1.443445
C	-3.029648	4.156245	-0.698843
C	-0.353634	1.535862	-0.112535
C	-3.833082	4.831474	0.113822
C	1.842230	0.748153	0.155566
C	1.704295	-0.693425	-0.270930
C	3.173763	1.260271	-0.178021
C	1.597337	-1.691303	0.686196
C	1.697903	-1.024147	-1.619541
C	1.485344	-3.017799	0.306074
C	1.572840	-2.347031	-2.010798
C	1.466197	-3.330034	-1.047886
C	2.357547	-4.881275	1.435842
C	2.029956	-6.044630	2.118686
C	3.660449	-4.650800	1.018717
C	3.014819	-6.980148	2.382924
C	4.634960	-5.602377	1.286793
C	4.322241	-6.767517	1.966723
H	-2.889073	2.304480	0.420844
H	-0.652553	3.113486	-1.556954
H	-2.190548	1.624986	-3.784390
H	-3.747908	2.291891	-3.298629
H	-2.302464	3.295972	-3.263642
H	-2.235363	-0.292142	-2.056584
H	-2.747340	0.060610	-0.408134
H	-3.882130	0.246721	-1.738735
H	-2.675016	4.690143	-1.571719
H	1.711086	0.826158	1.240131
H	1.586876	-1.450412	1.741865
H	1.790748	-0.253897	-2.374281
H	1.559847	-2.620828	-3.057073
H	1.007988	-6.206920	2.434473
H	3.930615	-3.741590	0.497468
H	2.755678	-7.886217	2.914425
H	5.650317	-5.420877	0.960128
H	5.087817	-7.503036	2.171705

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	1.717062
Cl2	C15	1.718978
F3	C23	1.329785
O4	C14	1.348128
O4	C16	1.419191
O5	C14	1.198645
O6	C21	1.356348
O6	C24	1.369395
N7	C18	1.148490
C8	C12	1.509870
C8	C11	1.510588
C8	C10	1.517042
C8	C9	1.500863
C9	C13	1.468476
C9	H30	1.083949
C9	C10	1.513767
C10	H31	1.084324
C10	C14	1.475889
C11	H33	1.091050
C11	H34	1.089235
C11	H32	1.090930
C12	H37	1.091024
C12	H35	1.091859
C12	H36	1.087129
C13	C15	1.327353
C13	H38	1.082924
C16	C17	1.509660
C16	H39	1.095246
C16	C18	1.465102
C17	C19	1.386828
C17	C20	1.388585
C19	C21	1.384423
C19	H40	1.082855
C20	H41	1.082376
C20	C22	1.385188
C21	C23	1.389628
C22	H42	1.081584
C22	C23	1.380169
C24	C25	1.388159
C24	C26	1.387323
C25	C27	1.383825
C25	H43	1.081886
C26	H44	1.082291
C26	C28	1.388177
C27	C29	1.388448
C27	H45	1.081947
C28	H46	1.081944
C28	C29	1.384792
C29	H47	1.081255

Total SCF energy

	Value	Units
Total Energy	-2149.91327117	Eh
Nuclear Repulsion	2842.83906866	Eh
Electronic Energy	-4992.75233983	Eh
One Electron Energy	-8598.68571367	Eh
Two Electron Energy	3605.93337384	Eh
Potential Energy	-4293.44322498	Eh
Kinetic Energy	2143.52995381	Eh
Virial Ratio	2.00297795
Dispersion correction	-0.023661450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.64766	-13.27355	-0.62590
y	-25.06051	24.53478	-0.52573
z	-10.64973	9.79918	-0.85055
μ [Debye]			2.99843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91327117	Eh
Final Single Point Energy	-2149.93693262
Nuclear Repulsion	2842.83906866	Eh
Dispersion correction	-0.023661450	Eh

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