Cyfluthrin_beta_CONF323_gas

Title:	Cyfluthrin_beta_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455415
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_beta_CONF323_gas
Cl	-0.588370	4.818076	1.848257
Cl	-2.498255	6.950056	1.476494
F	-0.079414	-4.843509	-1.562925
O	-0.747221	0.681274	1.330288
O	0.213654	1.412077	-0.552391
O	1.921292	-3.068396	-2.093976
N	0.375505	-0.768225	4.079962
C	-2.707747	2.452612	-1.126854
C	-1.816986	3.567280	-0.692926
C	-1.889511	2.316061	0.148367
C	-2.344281	1.669309	-2.363909
C	-4.196481	2.588497	-0.915311
C	-2.352626	4.841542	-0.165716
C	-0.698615	1.450747	0.227104
C	-1.876840	5.453569	0.910469
C	0.351694	-0.198773	1.529512
C	0.232524	-1.453326	0.701328
C	0.351861	-0.507442	2.961674
C	1.147168	-1.701961	-0.312572
C	-0.797608	-2.354127	0.939396
C	1.046965	-2.849872	-1.079307
C	-0.912391	-3.501077	0.172113
C	0.008769	-3.738821	-0.828044
C	2.825755	-4.089967	-1.984090
C	3.490695	-4.444154	-3.150351
C	3.109794	-4.732838	-0.788075
C	4.440722	-5.449710	-3.115130
C	4.061211	-5.743252	-0.771811
C	4.729594	-6.108905	-1.928085
H	-0.893988	3.665477	-1.259641
H	-2.459889	2.379094	1.067682
H	-2.726538	0.649130	-2.303585
H	-2.796241	2.139021	-3.239104
H	-1.271961	1.615848	-2.533829
H	-4.657881	3.112685	-1.754413
H	-4.663122	1.605259	-0.844954
H	-4.442078	3.136665	-0.005353
H	-3.158267	5.327862	-0.703231
H	1.294824	0.307038	1.298571
H	1.943339	-1.000566	-0.526627
H	-1.511907	-2.172541	1.732214
H	-1.707044	-4.213414	0.347665
H	3.258475	-3.931091	-4.074020
H	2.610627	-4.455630	0.131075
H	4.955641	-5.723425	-4.026339
H	4.277644	-6.244466	0.162161
H	5.468792	-6.897658	-1.905882

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	1.715649
Cl2	C15	1.716396
F3	C23	1.329722
O4	C14	1.345907
O4	C16	1.421896
O5	C14	1.200559
O6	C21	1.357112
O6	C24	1.368845
N7	C18	1.148536
C8	C10	1.521297
C8	C9	1.491386
C8	C12	1.509816
C8	C11	1.508634
C9	C10	1.509498
C9	C13	1.479393
C9	H30	1.087536
C10	H31	1.083718
C10	C14	1.474178
C11	H32	1.091112
C11	H34	1.087015
C11	H33	1.091267
C12	H35	1.091675
C12	H37	1.090335
C12	H36	1.090624
C13	C15	1.326320
C13	H38	1.083737
C16	C18	1.465048
C16	C17	1.507977
C16	H39	1.094839
C17	C19	1.387943
C17	C20	1.388989
C19	C21	1.384060
C19	H40	1.082434
C20	C22	1.384699
C20	H41	1.082477
C21	C23	1.389681
C22	H42	1.081534
C22	C23	1.380352
C24	C25	1.388437
C24	C26	1.387232
C25	H43	1.081815
C25	C27	1.383812
C26	C28	1.387946
C26	H44	1.082058
C27	H45	1.081833
C27	C29	1.388186
C28	H46	1.081833
C28	C29	1.384705
C29	H47	1.081221

Total SCF energy

	Value	Units
Total Energy	-2149.91252187	Eh
Nuclear Repulsion	2888.99669843	Eh
Electronic Energy	-5038.90922031	Eh
One Electron Energy	-8691.28199924	Eh
Two Electron Energy	3652.37277894	Eh
Potential Energy	-4293.45643914	Eh
Kinetic Energy	2143.54391726	Eh
Virial Ratio	2.00297106
Dispersion correction	-0.024369058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36443	0.53075	-0.83369
y	-21.89897	21.91353	0.01455
z	-19.26501	18.04680	-1.21821
μ [Debye]			3.75230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91252187	Eh
Final Single Point Energy	-2149.93689093
Nuclear Repulsion	2888.99669843	Eh
Dispersion correction	-0.024369058	Eh

Report data

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