Cyfluthrin_beta_CONF146_gas

Title:	Cyfluthrin_beta_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455357
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_CONF146_gas
Cl	-0.418271	0.059488	-2.191742
Cl	-3.074257	-0.607086	-3.117377
F	2.737167	-2.720135	-2.055127
O	0.842125	2.226185	1.019560
O	1.281571	3.387904	-0.840230
O	1.470304	-2.940137	0.252786
N	2.684232	1.463384	3.659405
C	-2.114874	2.959495	0.605015
C	-1.789354	1.620027	0.037198
C	-0.966289	2.825323	-0.377825
C	-1.878442	3.213745	2.074027
C	-3.316785	3.699919	0.064961
C	-2.628882	0.935922	-0.970288
C	0.484156	2.872858	-0.107906
C	-2.113534	0.224869	-1.965710
C	2.212630	1.848307	1.119642
C	2.445913	0.601673	0.304864
C	2.466381	1.638596	2.545536
C	1.882977	-0.601503	0.722163
C	3.111564	0.677761	-0.906659
C	1.975929	-1.729859	-0.073121
C	3.222193	-0.454018	-1.703874
C	2.652853	-1.636094	-1.288937
C	0.437086	-2.999863	1.153647
C	-0.795512	-2.437725	0.850303
C	0.641181	-3.667427	2.348772
C	-1.829908	-2.543362	1.765948
C	-0.406115	-3.774439	3.253230
C	-1.639482	-3.209368	2.969038
H	-1.279292	0.944056	0.718937
H	-1.178276	3.219778	-1.364785
H	-2.786660	2.985366	2.634209
H	-1.076261	2.612398	2.492816
H	-1.640223	4.263657	2.250632
H	-3.209720	4.772764	0.229108
H	-3.460979	3.544550	-1.004573
H	-4.227047	3.378185	0.574742
H	-3.708241	0.987582	-0.889405
H	2.865544	2.655609	0.775296
H	1.366247	-0.659990	1.672956
H	3.528298	1.615954	-1.245785
H	3.735148	-0.416875	-2.655260
H	-0.943377	-1.931389	-0.094914
H	1.608909	-4.100967	2.563501
H	-2.792725	-2.108947	1.531113
H	-0.251202	-4.297632	4.187281
H	-2.451313	-3.292035	3.678833

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	1.718243
Cl2	C15	1.715073
F3	C23	1.330151
O4	C16	1.425164
O4	C14	1.348150
O5	C14	1.198933
O6	C24	1.372100
O6	C21	1.351534
N7	C18	1.148417
C8	C9	1.490823
C8	C11	1.509483
C8	C10	1.517638
C8	C12	1.511448
C9	C10	1.517372
C9	H30	1.087138
C9	C13	1.479133
C10	H31	1.083800
C10	C14	1.476112
C11	H34	1.090987
C11	H33	1.086507
C11	H32	1.091247
C12	H37	1.091772
C12	H35	1.090598
C12	H36	1.090337
C13	C15	1.327420
C13	H38	1.083617
C16	C17	1.507442
C16	C18	1.463401
C16	H39	1.093896
C17	C20	1.384438
C17	C19	1.392361
C19	C21	1.383584
C19	H40	1.083715
C20	C22	1.388782
C20	H41	1.081147
C21	C23	1.394714
C22	H42	1.081498
C22	C23	1.376090
C24	C26	1.384059
C24	C25	1.388278
C25	C27	1.385475
C25	H43	1.082440
C26	H44	1.081926
C26	C28	1.387921
C27	C29	1.388255
C27	H45	1.082072
C28	H46	1.081749
C28	C29	1.386097
C29	H47	1.081532

Total SCF energy

	Value	Units
Total Energy	-2149.90773904	Eh
Nuclear Repulsion	3193.75763787	Eh
Electronic Energy	-5343.66537691	Eh
One Electron Energy	-9300.59342935	Eh
Two Electron Energy	3956.92805244	Eh
Potential Energy	-4293.44653693	Eh
Kinetic Energy	2143.53879788	Eh
Virial Ratio	2.00297123
Dispersion correction	-0.030929131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.67790	12.25664	-1.42126
y	16.37629	-15.97302	0.40326
z	24.23343	-24.24660	-0.01317
μ [Debye]			3.75531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90773904	Eh
Final Single Point Energy	-2149.93866817
Nuclear Repulsion	3193.75763787	Eh
Dispersion correction	-0.030929131	Eh

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