Cyfluthrin_CONF139_gas

Title:	Cyfluthrin_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454894
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_CONF139_gas
Cl	-5.522129	2.239957	-0.463955
Cl	-5.363122	5.118367	-0.547822
F	3.914704	-2.876600	-2.206877
O	0.765275	1.650193	0.689310
O	-0.888400	0.190103	0.315736
O	2.147938	-3.857398	-0.475940
N	3.211490	1.868886	2.911419
C	-1.388413	2.148037	-2.113372
C	-2.432003	2.332626	-1.050385
C	-0.966885	2.371145	-0.672518
C	-1.085791	3.275288	-3.071627
C	-1.259783	0.784560	-2.748423
C	-3.225536	3.563343	-0.933775
C	-0.407519	1.275444	0.143588
C	-4.527850	3.622002	-0.683191
C	1.473971	0.639774	1.396241
C	2.164792	-0.311040	0.450167
C	2.439219	1.347584	2.240173
C	1.834676	-1.656578	0.465157
C	3.093700	0.169424	-0.464972
C	2.443282	-2.538208	-0.417417
C	3.682995	-0.697424	-1.368245
C	3.355605	-2.038893	-1.338098
C	1.994092	-4.571341	0.681204
C	1.035809	-5.573207	0.674642
C	2.782485	-4.352189	1.803605
C	0.864411	-6.359648	1.802706
C	2.590842	-5.139525	2.928686
C	1.633386	-6.142796	2.936327
H	-2.942082	1.421374	-0.759545
H	-0.536694	3.344948	-0.466390
H	-1.815134	3.292905	-3.882810
H	-1.093555	4.256599	-2.598883
H	-0.098429	3.138259	-3.514614
H	-0.235359	0.607970	-3.081687
H	-1.538721	-0.026344	-2.080461
H	-1.906150	0.729431	-3.625617
H	-2.717225	4.512467	-1.049822
H	0.799278	0.083932	2.055504
H	1.090628	-2.027767	1.158786
H	3.361941	1.217885	-0.477950
H	4.407010	-0.343870	-2.089754
H	0.436372	-5.732355	-0.211804
H	3.542950	-3.581805	1.805313
H	0.117791	-7.142505	1.794807
H	3.204155	-4.968020	3.803273
H	1.491558	-6.754200	3.816830

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	1.716596
Cl2	C15	1.719044
F3	C23	1.330083
O4	C14	1.346735
O4	C16	1.422304
O5	C14	1.199519
O6	C21	1.353113
O6	C24	1.368344
N7	C18	1.148359
C8	C12	1.509604
C8	C9	1.501031
C8	C11	1.510142
C8	C10	1.517736
C9	C13	1.468999
C9	C10	1.513551
C9	H30	1.084043
C10	H31	1.084364
C10	C14	1.476306
C11	H33	1.089274
C11	H34	1.090825
C11	H32	1.090995
C12	H35	1.091647
C12	H37	1.091008
C12	H36	1.086989
C13	H38	1.082905
C13	C15	1.327500
C16	H39	1.094897
C16	C17	1.508753
C16	C18	1.464555
C17	C19	1.385523
C17	C20	1.389674
C19	C21	1.388024
C19	H40	1.082825
C20	H41	1.082309
C20	C22	1.383689
C21	C23	1.388993
C22	H42	1.081561
C22	C23	1.381171
C24	C26	1.389019
C24	C25	1.386393
C25	C27	1.385783
C25	H43	1.081868
C26	C28	1.386518
C26	H44	1.082498
C27	C29	1.386883
C27	H45	1.081836
C28	H46	1.081882
C28	C29	1.386843
C29	H47	1.081303

Total SCF energy

	Value	Units
Total Energy	-2149.91355025	Eh
Nuclear Repulsion	2871.29983070	Eh
Electronic Energy	-5021.21338095	Eh
One Electron Energy	-8655.64425150	Eh
Two Electron Energy	3634.43087055	Eh
Potential Energy	-4293.44395065	Eh
Kinetic Energy	2143.53040040	Eh
Virial Ratio	2.00297787
Dispersion correction	-0.023652474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.33586	-17.51274	-0.17689
y	-14.02409	13.83245	-0.19164
z	-4.47321	3.65361	-0.81960
μ [Debye]			2.18618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91355025	Eh
Final Single Point Energy	-2149.93720272
Nuclear Repulsion	2871.2998307	Eh
Dispersion correction	-0.023652474	Eh

Report data

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