Cyfluthrin_CONF309_gas

Title:	Cyfluthrin_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454960
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_CONF309_gas
Cl	-2.995027	2.161461	-2.411998
Cl	-5.704381	2.769299	-1.620642
F	5.010246	-2.357841	2.200721
O	0.361427	0.899151	-0.413060
O	0.700948	3.115608	-0.487293
O	2.641616	-3.346395	1.643178
N	1.085472	-0.692625	-3.246145
C	-1.645677	3.148383	1.602715
C	-2.152796	3.492760	0.243738
C	-1.329920	2.238850	0.425284
C	-2.610394	2.572272	2.612057
C	-0.575881	4.013923	2.221322
C	-3.585952	3.389984	-0.108270
C	0.006792	2.181330	-0.195647
C	-4.033985	2.845510	-1.231763
C	1.600729	0.645510	-1.058594
C	2.515130	-0.148435	-0.162711
C	1.299032	-0.100125	-2.285428
C	2.102562	-1.388785	0.316573
C	3.762522	0.349229	0.171067
C	2.947626	-2.144811	1.110397
C	4.611741	-0.396445	0.978423
C	4.203703	-1.628600	1.433256
C	1.680685	-4.140953	1.076459
C	0.737950	-4.693819	1.927366
C	1.678884	-4.440234	-0.279299
C	-0.215900	-5.560236	1.415537
C	0.711175	-5.297380	-0.779419
C	-0.237438	-5.859972	0.062121
H	-1.622483	4.300268	-0.255467
H	-1.869069	1.298930	0.414127
H	-2.077925	1.968551	3.347933
H	-3.124160	3.371057	3.150550
H	-3.370361	1.939221	2.153150
H	0.041413	3.436026	2.911011
H	0.080029	4.470497	1.484673
H	-1.043443	4.817296	2.793306
H	-4.317883	3.810735	0.571285
H	2.083082	1.585327	-1.342525
H	1.122084	-1.770667	0.059636
H	4.083378	1.315637	-0.194941
H	5.591942	-0.027840	1.248612
H	0.763787	-4.452747	2.981717
H	2.422162	-4.014349	-0.940970
H	-0.948647	-5.997061	2.080586
H	0.704902	-5.528488	-1.836000
H	-0.986628	-6.530925	-0.335146

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	1.714734
Cl2	C15	1.716758
F3	C23	1.330904
O4	C16	1.420182
O4	C14	1.347968
O5	C14	1.199911
O6	C24	1.369628
O6	C21	1.349556
N7	C18	1.148756
C8	C12	1.508740
C8	C9	1.490833
C8	C10	1.520953
C8	C11	1.510415
C9	C13	1.479327
C9	H30	1.087431
C9	C10	1.510753
C10	H31	1.083631
C10	C14	1.475013
C11	H32	1.090649
C11	H34	1.090366
C11	H33	1.091782
C12	H36	1.086890
C12	H37	1.091416
C12	H35	1.091186
C13	H38	1.083766
C13	C15	1.326432
C16	C18	1.467009
C16	H39	1.093863
C16	C17	1.506348
C17	C20	1.383858
C17	C19	1.392262
C19	H40	1.083138
C19	C21	1.384148
C20	H41	1.082060
C20	C22	1.388894
C21	C23	1.395866
C22	C23	1.375345
C22	H42	1.081511
C24	C25	1.385082
C24	C26	1.388399
C25	H43	1.081868
C25	C27	1.386534
C26	H44	1.082427
C26	C28	1.386102
C27	H45	1.081677
C27	C29	1.386377
C28	H46	1.081579
C28	C29	1.387287
C29	H47	1.081335

Total SCF energy

	Value	Units
Total Energy	-2149.91209811	Eh
Nuclear Repulsion	2918.58317953	Eh
Electronic Energy	-5068.49527764	Eh
One Electron Energy	-8750.60871711	Eh
Two Electron Energy	3682.11343947	Eh
Potential Energy	-4293.44737409	Eh
Kinetic Energy	2143.53527599	Eh
Virial Ratio	2.00297491
Dispersion correction	-0.023923265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88670	-5.29155	-0.40485
y	-0.80073	1.26282	0.46209
z	20.59673	-19.07905	1.51768
μ [Debye]			4.16172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91209811	Eh
Final Single Point Energy	-2149.93602137
Nuclear Repulsion	2918.58317953	Eh
Dispersion correction	-0.023923265	Eh

Report data

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