Cyfluthrin_beta_CONF52_gas

Title:	Cyfluthrin_beta_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455438
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_CONF52_gas
Cl	-2.862487	0.145100	2.520284
Cl	-4.818000	-0.975743	0.722269
F	4.602777	-3.229135	0.408146
O	1.049241	1.895188	-0.306289
O	0.914715	2.299172	-2.508677
O	2.083872	-3.022693	-0.363667
N	3.279617	3.640668	1.424609
C	-1.843914	3.079416	-0.406333
C	-1.771971	1.632122	-0.003055
C	-1.092078	2.088122	-1.272568
C	-1.102299	4.091719	0.432529
C	-3.125295	3.624997	-0.988286
C	-2.937840	0.740234	-0.100898
C	0.375741	2.114858	-1.455932
C	-3.466768	0.070676	0.914578
C	2.462965	1.898936	-0.345599
C	3.023626	0.515332	-0.078537
C	2.913319	2.870511	0.655332
C	2.238900	-0.606685	-0.312677
C	4.342117	0.368893	0.323265
C	2.767337	-1.878227	-0.144879
C	4.878236	-0.900207	0.485577
C	4.095771	-2.007616	0.251676
C	0.717387	-2.967978	-0.482674
C	0.149006	-3.193222	-1.724744
C	-0.072430	-2.729872	0.633310
C	-1.233695	-3.187687	-1.847696
C	-1.451146	-2.723634	0.496722
C	-2.035057	-2.949775	-0.742154
H	-1.114726	1.429593	0.834043
H	-1.589361	1.844719	-2.205337
H	-1.770206	4.492642	1.196149
H	-0.236785	3.679574	0.946146
H	-0.764333	4.929474	-0.180036
H	-3.631608	2.919148	-1.645595
H	-3.822072	3.891737	-0.192353
H	-2.922393	4.524853	-1.570536
H	-3.407091	0.606336	-1.067729
H	2.807278	2.245195	-1.326650
H	1.206727	-0.507278	-0.617739
H	4.962622	1.233124	0.521790
H	5.903818	-1.032282	0.802532
H	0.784270	-3.381124	-2.580281
H	0.387518	-2.560271	1.598512
H	-1.682834	-3.370695	-2.814822
H	-2.071779	-2.549600	1.365185
H	-3.111941	-2.944285	-0.840050

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	1.717261
Cl2	C15	1.719827
F3	C23	1.331783
O4	C14	1.350384
O4	C16	1.414275
O5	C14	1.196970
O6	C21	1.350850
O6	C24	1.372748
N7	C18	1.148522
C8	C9	1.504151
C8	C11	1.509450
C8	C10	1.516009
C8	C12	1.509392
C9	H30	1.083385
C9	C10	1.510581
C9	C13	1.471152
C10	H31	1.084709
C10	C14	1.479469
C11	H33	1.087557
C11	H32	1.090850
C11	H34	1.091462
C12	H37	1.090837
C12	H35	1.089326
C12	H36	1.090944
C13	C15	1.326373
C13	H38	1.082999
C16	H39	1.095859
C16	C18	1.465824
C16	C17	1.516583
C17	C19	1.389078
C17	C20	1.386112
C19	H40	1.080891
C19	C21	1.387163
C20	H41	1.082282
C20	C22	1.387222
C21	C23	1.392384
C22	C23	1.375978
C22	H42	1.081537
C24	C25	1.384388
C24	C26	1.387777
C25	H43	1.082040
C25	C27	1.388168
C26	H44	1.082558
C26	C28	1.385479
C27	C29	1.386004
C27	H45	1.081920
C28	H46	1.081527
C28	C29	1.388130
C29	H47	1.081338

Total SCF energy

	Value	Units
Total Energy	-2149.91019299	Eh
Nuclear Repulsion	3091.71208350	Eh
Electronic Energy	-5241.62227649	Eh
One Electron Energy	-9096.09174805	Eh
Two Electron Energy	3854.46947156	Eh
Potential Energy	-4293.43228601	Eh
Kinetic Energy	2143.52209302	Eh
Virial Ratio	2.00298019
Dispersion correction	-0.028879343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.62758	2.41488	-1.21271
y	18.82608	-18.77376	0.05232
z	-12.53660	11.88988	-0.64671
μ [Debye]			3.49591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91019299	Eh
Final Single Point Energy	-2149.93907233
Nuclear Repulsion	3091.7120835	Eh
Dispersion correction	-0.028879343	Eh

Report data

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