Cyfluthrin_CONF119_gas

Title:	Cyfluthrin_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454884
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_CONF119_gas
Cl	-5.348816	2.139772	0.480839
Cl	-5.257552	4.838642	-0.537751
F	4.638211	-3.168735	-1.814655
O	1.084084	1.630492	0.029762
O	-0.491850	0.153041	0.619259
O	2.780902	-3.800065	-0.047405
N	3.685000	2.819689	1.698541
C	-1.873782	1.207149	-1.997777
C	-2.497642	1.853036	-0.795680
C	-0.992345	1.880721	-0.963589
C	-1.960541	1.895265	-3.339525
C	-1.935067	-0.296900	-2.101780
C	-3.247516	3.113633	-0.887371
C	-0.153217	1.108227	-0.024804
C	-4.453581	3.328543	-0.376256
C	2.023146	0.977587	0.880142
C	2.747968	-0.129333	0.157696
C	2.945947	2.021463	1.330646
C	2.403608	-1.449757	0.426264
C	3.720537	0.162263	-0.786161
C	3.042483	-2.487897	-0.235686
C	4.357108	-0.869757	-1.457645
C	4.019839	-2.175239	-1.178968
C	1.945944	-4.161198	0.981559
C	0.620539	-4.451412	0.704561
C	2.446249	-4.258847	2.270917
C	-0.214750	-4.853508	1.736891
C	1.601540	-4.659541	3.294718
C	0.271452	-4.955393	3.031657
H	-2.850792	1.155766	-0.044300
H	-0.554895	2.821818	-1.277591
H	-1.831695	2.975137	-3.277971
H	-1.189159	1.514547	-4.010080
H	-2.929765	1.704939	-3.802994
H	-1.936005	-0.791364	-1.133896
H	-2.848253	-0.585841	-2.624558
H	-1.089458	-0.680318	-2.675663
H	-2.792060	3.945029	-1.411123
H	1.519935	0.575796	1.764882
H	1.627535	-1.665269	1.149203
H	4.001160	1.186536	-0.994253
H	5.125656	-0.666864	-2.191081
H	0.251816	-4.367802	-0.309326
H	3.486193	-4.030445	2.465995
H	-1.250468	-5.084336	1.526521
H	1.986513	-4.742031	4.302385
H	-0.382962	-5.268053	3.833954

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	1.717333
Cl2	C15	1.718386
F3	C23	1.331734
O4	C16	1.425226
O4	C14	1.344118
O5	C14	1.200779
O6	C24	1.373441
O6	C21	1.351170
N7	C18	1.148351
C8	C12	1.508886
C8	C10	1.516633
C8	C11	1.510403
C8	C9	1.500469
C9	C10	1.514886
C9	C13	1.469634
C9	H30	1.084192
C10	H31	1.084262
C10	C14	1.477227
C11	H33	1.090697
C11	H32	1.089272
C11	H34	1.091065
C12	H37	1.091515
C12	H36	1.091189
C12	H35	1.086874
C13	C15	1.327410
C13	H38	1.083040
C16	C17	1.507504
C16	H39	1.094268
C16	C18	1.464306
C17	C19	1.390767
C17	C20	1.386285
C19	H40	1.082301
C19	C21	1.387110
C20	H41	1.082214
C20	C22	1.386066
C21	C23	1.393830
C22	H42	1.081554
C22	C23	1.376842
C24	C26	1.386465
C24	C25	1.384793
C25	H43	1.082088
C25	C27	1.387478
C26	H44	1.082454
C26	C28	1.386455
C27	H45	1.081780
C27	C29	1.386792
C28	H46	1.081851
C28	C29	1.387755
C29	H47	1.081524

Total SCF energy

	Value	Units
Total Energy	-2149.91440439	Eh
Nuclear Repulsion	2892.63914272	Eh
Electronic Energy	-5042.55354711	Eh
One Electron Energy	-8698.42540698	Eh
Two Electron Energy	3655.87185986	Eh
Potential Energy	-4293.43752247	Eh
Kinetic Energy	2143.52311808	Eh
Virial Ratio	2.00298167
Dispersion correction	-0.023637574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63911	-9.36267	-0.72356
y	-16.96114	16.23385	-0.72729
z	-6.27852	5.60061	-0.67791
μ [Debye]			3.12554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91440439	Eh
Final Single Point Energy	-2149.93804197
Nuclear Repulsion	2892.63914272	Eh
Dispersion correction	-0.023637574	Eh

Report data

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