Cyfluthrin_beta_CONF44_gas

Title:	Cyfluthrin_beta_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455431
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_CONF44_gas
Cl	-3.974289	3.720565	-1.961045
Cl	-5.312992	4.610114	0.433139
F	4.186127	-3.295097	-1.260026
O	1.177953	1.658101	1.212138
O	0.503740	1.659497	-0.920876
O	2.551591	-3.235265	0.914768
N	3.978468	2.254619	2.859490
C	-2.103603	0.504242	0.509890
C	-2.311859	1.893552	-0.018449
C	-1.110647	1.599245	0.852545
C	-1.741261	-0.576790	-0.479240
C	-2.949261	-0.001018	1.654560
C	-3.363297	2.784218	0.488764
C	0.235898	1.644074	0.247302
C	-4.111175	3.591569	-0.253934
C	2.525220	1.651232	0.772775
C	2.953804	0.315760	0.212349
C	3.323152	1.991468	1.953978
C	2.532247	-0.863174	0.814645
C	3.781758	0.266699	-0.896540
C	2.940631	-2.084142	0.310524
C	4.212344	-0.952371	-1.397782
C	3.791100	-2.115222	-0.790172
C	1.660960	-4.050487	0.272108
C	0.880186	-3.634716	-0.797587
C	1.543038	-5.339930	0.773319
C	-0.019036	-4.527726	-1.365533
C	0.639703	-6.215741	0.197387
C	-0.145409	-5.817214	-0.876364
H	-2.074831	2.011991	-1.069566
H	-1.147367	1.942582	1.880533
H	-2.651862	-1.031122	-0.872593
H	-1.167335	-0.203906	-1.324672
H	-1.162656	-1.367999	0.002101
H	-3.144333	0.755846	2.413291
H	-3.912816	-0.358815	1.288882
H	-2.451647	-0.834971	2.151237
H	-3.550972	2.801668	1.555113
H	2.689727	2.429681	0.019258
H	1.885415	-0.851824	1.683178
H	4.096808	1.181284	-1.381725
H	4.864484	-1.003547	-2.258961
H	0.958895	-2.630005	-1.192817
H	2.161486	-5.646765	1.606286
H	-0.623758	-4.203010	-2.202026
H	0.554750	-7.220836	0.588657
H	-0.846431	-6.506271	-1.326904

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	1.717442
Cl2	C15	1.718682
F3	C23	1.330005
O4	C16	1.417115
O4	C14	1.348545
O5	C14	1.198590
O6	C24	1.367780
O6	C21	1.357036
N7	C18	1.148320
C8	C10	1.517368
C8	C9	1.500898
C8	C11	1.509404
C8	C12	1.510197
C9	H30	1.084000
C9	C10	1.512666
C9	C13	1.468357
C10	H31	1.084430
C10	C14	1.476994
C11	H32	1.091026
C11	H34	1.092009
C11	H33	1.087745
C12	H37	1.090773
C12	H36	1.090952
C12	H35	1.089297
C13	H38	1.082879
C13	C15	1.327681
C16	C18	1.465502
C16	H39	1.095825
C16	C17	1.510380
C17	C20	1.384756
C17	C19	1.389373
C19	H40	1.082991
C19	C21	1.382635
C20	H41	1.082186
C20	C22	1.386643
C21	C23	1.391329
C22	H42	1.081450
C22	C23	1.377991
C24	C26	1.388446
C24	C25	1.388064
C25	H43	1.082518
C25	C27	1.388751
C26	H44	1.081878
C26	C28	1.383747
C27	H45	1.082058
C27	C29	1.384932
C28	H46	1.081908
C28	C29	1.388584
C29	H47	1.081304

Total SCF energy

	Value	Units
Total Energy	-2149.91302424	Eh
Nuclear Repulsion	2934.44430447	Eh
Electronic Energy	-5084.35732871	Eh
One Electron Energy	-8781.71046956	Eh
Two Electron Energy	3697.35314085	Eh
Potential Energy	-4293.44088083	Eh
Kinetic Energy	2143.52785659	Eh
Virial Ratio	2.00297881
Dispersion correction	-0.025345696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68419	-3.53806	-0.85387
y	-27.73109	26.96382	-0.76727
z	4.43693	-5.00758	-0.57065
μ [Debye]			3.25850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91302424	Eh
Final Single Point Energy	-2149.93836994
Nuclear Repulsion	2934.44430447	Eh
Dispersion correction	-0.025345696	Eh

Report data

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