Cyfluthrin_CONF16_gas

Title:	Cyfluthrin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454907
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_CONF16_gas
Cl	-1.739470	-0.502084	-2.441439
Cl	-4.391689	-1.073999	-1.460971
F	3.335150	-3.137637	-1.340226
O	0.922642	2.248041	0.343882
O	0.425550	2.023817	2.518887
O	1.985698	-2.841259	0.941721
N	3.589436	3.969480	-0.582222
C	-1.941421	3.319452	0.037078
C	-1.809989	1.896329	-0.416111
C	-1.345696	2.293172	0.977539
C	-3.294509	3.857445	0.442754
C	-1.086155	4.363303	-0.641552
C	-2.953190	0.987502	-0.552287
C	0.071175	2.185590	1.384349
C	-3.013706	-0.048319	-1.380455
C	2.308554	2.017044	0.587059
C	2.677199	0.650568	0.062690
C	3.028883	3.107109	-0.071787
C	2.200918	-0.450751	0.767391
C	3.400750	0.461651	-1.104473
C	2.412603	-1.733729	0.292701
C	3.642511	-0.822856	-1.571058
C	3.136804	-1.904499	-0.883423
C	0.704143	-2.882467	1.424679
C	0.507722	-3.542316	2.627645
C	-0.367962	-2.339019	0.728887
C	-0.776084	-3.661343	3.136532
C	-1.645511	-2.461459	1.253418
C	-1.856312	-3.120447	2.455523
H	-1.008363	1.725152	-1.123848
H	-1.994933	2.006035	1.796751
H	-3.873757	4.141299	-0.437163
H	-3.887431	3.146971	1.017671
H	-3.173387	4.746548	1.062625
H	-0.840500	5.171304	0.049349
H	-0.156209	3.969861	-1.042312
H	-1.641603	4.799453	-1.473089
H	-3.821309	1.153063	0.073408
H	2.515965	2.078232	1.659864
H	1.652564	-0.316803	1.692594
H	3.784595	1.305684	-1.662037
H	4.205548	-0.984785	-2.480144
H	1.355918	-3.961674	3.152326
H	-0.220418	-1.836801	-0.218582
H	-0.928894	-4.179183	4.074050
H	-2.483045	-2.051061	0.705223
H	-2.856166	-3.214942	2.856533

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	1.719089
Cl2	C15	1.719692
F3	C23	1.329902
O4	C16	1.425920
O4	C14	1.345908
O5	C14	1.199554
O6	C21	1.352811
O6	C24	1.370157
N7	C18	1.148237
C8	C9	1.499311
C8	C12	1.510511
C8	C10	1.514135
C8	C11	1.511574
C9	H30	1.082958
C9	C10	1.521615
C9	C13	1.466772
C10	H31	1.084004
C10	C14	1.478036
C11	H34	1.090603
C11	H33	1.089431
C11	H32	1.091034
C12	H35	1.091126
C12	H37	1.090964
C12	H36	1.086372
C13	C15	1.327573
C13	H38	1.082837
C16	C17	1.509344
C16	H39	1.094383
C16	C18	1.463282
C17	C20	1.386176
C17	C19	1.391528
C19	H40	1.083806
C19	C21	1.384259
C20	H41	1.081946
C20	C22	1.387843
C21	C23	1.391725
C22	H42	1.081512
C22	C23	1.377873
C24	C26	1.388838
C24	C25	1.386041
C25	H43	1.081937
C25	C27	1.386107
C26	H44	1.082446
C26	C28	1.386454
C27	H45	1.081873
C27	C29	1.386807
C28	H46	1.081854
C28	C29	1.386996
C29	H47	1.081409

Total SCF energy

	Value	Units
Total Energy	-2149.91094516	Eh
Nuclear Repulsion	3106.44780302	Eh
Electronic Energy	-5256.35874818	Eh
One Electron Energy	-9125.60476233	Eh
Two Electron Energy	3869.24601415	Eh
Potential Energy	-4293.43218456	Eh
Kinetic Energy	2143.52123939	Eh
Virial Ratio	2.00298094
Dispersion correction	-0.028253608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.85121	5.56243	-1.28878
y	21.45710	-21.23185	0.22525
z	15.22267	-14.99309	0.22959
μ [Debye]			3.37629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91094516	Eh
Final Single Point Energy	-2149.93919877
Nuclear Repulsion	3106.44780302	Eh
Dispersion correction	-0.028253608	Eh

Report data

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