Cyfluthrin_CONF5_gas

Title:	Cyfluthrin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454997
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_CONF5_gas
Cl	-2.175844	-0.637297	-2.328620
Cl	-4.666386	-0.969683	-0.911067
F	3.782780	-3.104076	-1.184927
O	1.182625	2.094645	1.177562
O	0.983159	2.326001	-1.036053
O	2.149037	-2.970200	0.911566
N	3.788019	3.964328	-0.012780
C	-1.856909	3.429004	-0.191393
C	-1.950225	2.061718	-0.789125
C	-0.973709	2.318643	0.345844
C	-2.933894	3.912099	0.751000
C	-1.270350	4.535142	-1.034180
C	-3.101059	1.172895	-0.571286
C	0.469854	2.250996	0.043195
C	-3.286833	0.016395	-1.194890
C	2.580112	1.896742	1.035195
C	2.914630	0.577345	0.375959
C	3.231887	3.050942	0.406105
C	2.354453	-0.568277	0.930865
C	3.764465	0.472817	-0.712641
C	2.632114	-1.815507	0.396999
C	4.069076	-0.775378	-1.235714
C	3.501785	-1.903387	-0.685226
C	0.838385	-3.049021	1.296881
C	0.565854	-3.786372	2.439293
C	-0.189775	-2.474750	0.560177
C	-0.748902	-3.954478	2.844702
C	-1.499291	-2.647456	0.981754
C	-1.785618	-3.383303	2.122218
H	-1.464772	1.955185	-1.753229
H	-1.247755	1.942004	1.324609
H	-3.288737	3.137689	1.430772
H	-2.555248	4.728145	1.367482
H	-3.792774	4.289659	0.193473
H	-0.539611	4.180044	-1.756390
H	-2.068097	5.034067	-1.586591
H	-0.784809	5.283972	-0.406206
H	-3.863337	1.468105	0.138693
H	2.940975	1.874884	2.067423
H	1.690472	-0.499039	1.784529
H	4.193441	1.356148	-1.165245
H	4.732492	-0.872894	-2.084251
H	1.381199	-4.230884	2.994535
H	0.016880	-1.910414	-0.340405
H	-0.960196	-4.534001	3.733551
H	-2.303409	-2.215128	0.402522
H	-2.810803	-3.516917	2.439309

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	1.716669
Cl2	C15	1.719323
F3	C23	1.330531
O4	C16	1.418592
O4	C14	1.348806
O5	C14	1.197449
O6	C21	1.353314
O6	C24	1.368389
N7	C18	1.148487
C8	C11	1.510424
C8	C10	1.517092
C8	C9	1.495146
C8	C12	1.509266
C9	H30	1.084671
C9	C10	1.519128
C9	C13	1.470333
C10	H31	1.083946
C10	C14	1.476498
C11	H33	1.090575
C11	H34	1.091358
C11	H32	1.089823
C12	H35	1.087042
C12	H37	1.091260
C12	H36	1.091093
C13	C15	1.326984
C13	H38	1.082722
C16	C17	1.512383
C16	C18	1.467223
C16	H39	1.093707
C17	C19	1.390744
C17	C20	1.384989
C19	H40	1.083701
C19	C21	1.384807
C20	H41	1.081270
C20	C22	1.387222
C21	C23	1.391137
C22	H42	1.081501
C22	C23	1.377411
C24	C26	1.389112
C24	C25	1.386746
C25	H43	1.081976
C25	C27	1.386073
C26	H44	1.082695
C26	C28	1.386502
C27	H45	1.081917
C27	C29	1.386724
C28	H46	1.081214
C28	C29	1.387124
C29	H47	1.081390

Total SCF energy

	Value	Units
Total Energy	-2149.91089659	Eh
Nuclear Repulsion	3076.66693506	Eh
Electronic Energy	-5226.57783165	Eh
One Electron Energy	-9066.54104993	Eh
Two Electron Energy	3839.96321829	Eh
Potential Energy	-4293.44696840	Eh
Kinetic Energy	2143.53607181	Eh
Virial Ratio	2.00297398
Dispersion correction	-0.027236632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17403	3.83674	-1.33729
y	21.57545	-21.41057	0.16488
z	14.14401	-12.93777	1.20624
μ [Debye]			4.59675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91089659	Eh
Final Single Point Energy	-2149.93813322
Nuclear Repulsion	3076.66693506	Eh
Dispersion correction	-0.027236632	Eh

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