Cyfluthrin_CONF34_gas

Title:	Cyfluthrin_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454976
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_CONF34_gas
Cl	-4.288100	4.144183	0.431389
Cl	-5.500335	3.523333	-2.109711
F	5.131142	-3.451315	0.837525
O	1.093683	0.999453	-1.006222
O	0.335893	2.028990	0.839787
O	2.523122	-3.606259	0.268780
N	3.616410	2.402154	-2.665750
C	-2.180517	0.235422	0.190650
C	-2.446316	1.670145	-0.153824
C	-1.197343	0.995965	-0.682199
C	-2.950865	-0.867123	-0.496109
C	-1.842087	-0.089835	1.624397
C	-3.492173	2.078134	-1.100666
C	0.118469	1.419051	-0.167688
C	-4.311291	3.110584	-0.939921
C	2.434944	1.244586	-0.641418
C	3.150067	-0.037624	-0.257937
C	3.084700	1.885332	-1.788833
C	2.466178	-1.238548	-0.164724
C	4.510883	0.005385	0.020110
C	3.134806	-2.396884	0.210229
C	5.185035	-1.147029	0.384373
C	4.493736	-2.338192	0.482444
C	1.299030	-3.693190	0.873456
C	1.063135	-3.132775	2.122403
C	0.306364	-4.404718	0.217870
C	-0.178747	-3.298314	2.715133
C	-0.931392	-4.564361	0.823981
C	-1.180934	-4.009965	2.070385
H	-2.262297	2.364502	0.657929
H	-1.196408	0.710124	-1.728160
H	-3.116891	-0.680321	-1.556536
H	-2.409101	-1.810534	-0.411357
H	-3.926715	-1.000255	-0.026614
H	-2.761047	-0.311731	2.169519
H	-1.205726	-0.974230	1.681350
H	-1.341357	0.725288	2.140846
H	-3.611464	1.505109	-2.011797
H	2.475239	1.946795	0.199037
H	1.410929	-1.299538	-0.394248
H	5.059127	0.935959	-0.057431
H	6.244545	-1.125218	0.600344
H	1.843021	-2.583022	2.633928
H	0.511475	-4.837139	-0.752533
H	-0.361381	-2.868860	3.691394
H	-1.703709	-5.125455	0.314758
H	-2.146973	-4.135498	2.539918

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	1.717369
Cl2	C15	1.718312
F3	C23	1.330944
O4	C14	1.352865
O4	C16	1.411437
O5	C14	1.197625
O6	C24	1.368061
O6	C21	1.356530
N7	C18	1.148392
C8	C12	1.508628
C8	C10	1.518856
C8	C9	1.499247
C8	C11	1.510192
C9	C10	1.514474
C9	H30	1.083945
C9	C13	1.468599
C10	H31	1.084316
C10	C14	1.474817
C11	H33	1.091199
C11	H32	1.089479
C11	H34	1.091070
C12	H37	1.087141
C12	H36	1.091033
C12	H35	1.091276
C13	H38	1.082935
C13	C15	1.327685
C16	C18	1.466049
C16	C17	1.517406
C16	H39	1.095941
C17	C20	1.389597
C17	C19	1.385139
C19	H40	1.081643
C19	C21	1.389027
C20	C22	1.383917
C20	H41	1.082844
C21	C23	1.387169
C22	H42	1.081518
C22	C23	1.380718
C24	C25	1.389093
C24	C26	1.386164
C25	C27	1.386002
C25	H43	1.082640
C26	H44	1.082008
C26	C28	1.387406
C27	H45	1.082068
C27	C29	1.387993
C28	C29	1.386777
C28	H46	1.081946
C29	H47	1.081412

Total SCF energy

	Value	Units
Total Energy	-2149.91220413	Eh
Nuclear Repulsion	2954.37397615	Eh
Electronic Energy	-5104.28618028	Eh
One Electron Energy	-8821.34960686	Eh
Two Electron Energy	3717.06342658	Eh
Potential Energy	-4293.43165227	Eh
Kinetic Energy	2143.51944814	Eh
Virial Ratio	2.00298236
Dispersion correction	-0.026342168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03138	-1.92269	-0.89131
y	-24.16366	22.93523	-1.22843
z	10.71922	-9.82215	0.89706
μ [Debye]			4.48121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91220413	Eh
Final Single Point Energy	-2149.9385463
Nuclear Repulsion	2954.37397615	Eh
Dispersion correction	-0.026342168	Eh

Report data

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