Cyfluthrin_CONF278_gas

Title:	Cyfluthrin_CONF278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454947
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_CONF278_gas
Cl	-2.600036	3.404176	-2.309029
Cl	-5.333233	3.911476	-1.532951
F	4.744165	-2.253401	2.384293
O	0.298417	0.537316	-1.083185
O	0.773890	2.327960	0.170791
O	2.536461	-3.403702	1.543891
N	1.765593	-0.917651	-3.669398
C	-1.945765	1.485547	1.540680
C	-2.129323	2.691762	0.680225
C	-1.462512	1.471933	0.098016
C	-3.142245	0.606991	1.821088
C	-0.963229	1.545753	2.683394
C	-3.470116	3.102327	0.207399
C	-0.025977	1.530656	-0.233990
C	-3.759914	3.424878	-1.045939
C	1.670383	0.433507	-1.433758
C	2.484053	-0.265852	-0.373246
C	1.703336	-0.324050	-2.688090
C	2.079774	-1.519235	0.080894
C	3.630008	0.324709	0.124918
C	2.838883	-2.194765	1.021229
C	4.400062	-0.348754	1.064100
C	4.006520	-1.593243	1.494703
C	1.517787	-4.136839	0.989103
C	0.353070	-4.309118	1.718153
C	1.675512	-4.726874	-0.256250
C	-0.667532	-5.087862	1.191642
C	0.645701	-5.495694	-0.774969
C	-0.526571	-5.678266	-0.054825
H	-1.449849	3.515257	0.887380
H	-2.053255	0.863030	-0.576396
H	-3.830706	0.557052	0.977200
H	-2.823191	-0.411193	2.047716
H	-3.699253	0.977400	2.683892
H	-0.559166	0.555428	2.900174
H	-0.126834	2.213681	2.492942
H	-1.470877	1.898190	3.582990
H	-4.270296	3.170889	0.935275
H	2.096156	1.423563	-1.626768
H	1.175566	-1.970783	-0.308325
H	3.930882	1.307954	-0.210518
H	5.304394	0.089644	1.463740
H	0.255058	-3.845671	2.691072
H	2.594043	-4.587463	-0.811958
H	-1.577066	-5.230030	1.760057
H	0.763606	-5.956732	-1.746283
H	-1.325408	-6.282089	-0.463408

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	1.714976
Cl2	C15	1.717350
F3	C23	1.330902
O4	C16	1.419848
O4	C14	1.346510
O5	C14	1.199720
O6	C24	1.372216
O6	C21	1.351356
N7	C18	1.148566
C8	C9	1.492994
C8	C12	1.508243
C8	C11	1.510647
C8	C10	1.521512
C9	H30	1.087539
C9	C13	1.479816
C9	C10	1.507178
C10	H31	1.083777
C10	C14	1.475571
C11	H33	1.090804
C11	H34	1.091738
C11	H32	1.090238
C12	H36	1.087178
C12	H37	1.091417
C12	H35	1.091331
C13	C15	1.326227
C13	H38	1.083878
C16	C17	1.508591
C16	C18	1.465717
C16	H39	1.094873
C17	C19	1.393073
C17	C20	1.382079
C19	H40	1.083042
C19	C21	1.384492
C20	H41	1.081579
C20	C22	1.388740
C21	C23	1.396203
C22	H42	1.081537
C22	C23	1.374426
C24	C25	1.384832
C24	C26	1.387055
C25	H43	1.082109
C25	C27	1.387546
C26	H44	1.082565
C26	C28	1.385880
C27	H45	1.081924
C27	C29	1.386408
C28	H46	1.081623
C28	C29	1.387862
C29	H47	1.081519

Total SCF energy

	Value	Units
Total Energy	-2149.91230750	Eh
Nuclear Repulsion	2959.75180644	Eh
Electronic Energy	-5109.66411394	Eh
One Electron Energy	-8832.84382000	Eh
Two Electron Energy	3723.17970606	Eh
Potential Energy	-4293.44569819	Eh
Kinetic Energy	2143.53339069	Eh
Virial Ratio	2.00297589
Dispersion correction	-0.024929273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04551	-0.83289	-0.87840
y	-17.33038	17.32571	-0.00468
z	19.23043	-17.93027	1.30015
μ [Debye]			3.98827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9123075	Eh
Final Single Point Energy	-2149.93723677
Nuclear Repulsion	2959.75180644	Eh
Dispersion correction	-0.024929273	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License