Cyfluthrin_CONF35_gas

Title:	Cyfluthrin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454984
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_CONF35_gas
Cl	-3.983991	3.763628	1.931436
Cl	-5.310296	4.621670	-0.481569
F	4.195062	-3.290206	1.283046
O	1.171737	1.640088	-1.214291
O	0.505392	1.673269	0.921048
O	2.575881	-3.248183	-0.901607
N	3.959564	2.220992	-2.883931
C	-2.112530	0.509170	-0.481680
C	-2.313537	1.909097	0.021154
C	-1.115233	1.592915	-0.846245
C	-2.962645	-0.012876	-1.615418
C	-1.753205	-0.554977	0.526687
C	-3.361737	2.794241	-0.502415
C	0.233347	1.641038	-0.245877
C	-4.112055	3.612497	0.225581
C	2.521111	1.638220	-0.781182
C	2.952323	0.308174	-0.210389
C	3.312391	1.964947	-1.970713
C	2.540390	-0.875599	-0.810321
C	3.773896	0.268062	0.903483
C	2.953004	-2.092013	-0.299351
C	4.207973	-0.946770	1.412423
C	3.796803	-2.114111	0.806812
C	1.681170	-4.063356	-0.264657
C	1.572840	-5.355331	-0.761613
C	0.888139	-3.645549	0.794997
C	0.666843	-6.231768	-0.191269
C	-0.013685	-4.539323	1.357575
C	-0.130469	-5.831271	0.872764
H	-2.075167	2.045880	1.069687
H	-1.153003	1.917756	-1.880149
H	-3.153569	0.730405	-2.388372
H	-2.470913	-0.859427	-2.096273
H	-3.928067	-0.357053	-1.241891
H	-1.178530	-1.357108	0.058942
H	-1.176684	-0.169519	1.364575
H	-2.665307	-0.998113	0.929109
H	-3.544603	2.797303	-1.569729
H	2.689456	2.424263	-0.036451
H	1.898809	-0.870968	-1.682822
H	4.081383	1.186286	1.386659
H	4.855389	-0.990520	2.277538
H	2.201052	-5.663154	-1.586852
H	0.959703	-2.639100	1.187062
H	0.589489	-7.238958	-0.578707
H	-0.627996	-4.213125	2.186434
H	-0.833664	-6.520847	1.319033

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	1.717318
Cl2	C15	1.718800
F3	C23	1.329890
O4	C16	1.417179
O4	C14	1.348482
O5	C14	1.198650
O6	C24	1.367743
O6	C21	1.357079
N7	C18	1.148198
C8	C10	1.517238
C8	C9	1.501013
C8	C12	1.509413
C8	C11	1.510162
C9	H30	1.083952
C9	C10	1.512708
C9	C13	1.468444
C10	H31	1.084392
C10	C14	1.476965
C11	H33	1.090720
C11	H34	1.090880
C11	H32	1.089209
C12	H35	1.091994
C12	H36	1.087663
C12	H37	1.090983
C13	H38	1.082871
C13	C15	1.327591
C16	H39	1.095823
C16	C17	1.510222
C16	C18	1.465557
C17	C20	1.384667
C17	C19	1.389578
C19	H40	1.083008
C19	C21	1.382391
C20	H41	1.082193
C20	C22	1.386816
C21	C23	1.391432
C22	H42	1.081428
C22	C23	1.377864
C24	C26	1.387922
C24	C25	1.388488
C25	H43	1.081862
C25	C27	1.383570
C26	H44	1.082486
C26	C28	1.388745
C27	H45	1.081907
C27	C29	1.388622
C28	C29	1.384850
C28	H46	1.082031
C29	H47	1.081274

Total SCF energy

	Value	Units
Total Energy	-2149.91308278	Eh
Nuclear Repulsion	2932.43594697	Eh
Electronic Energy	-5082.34902974	Eh
One Electron Energy	-8777.69010201	Eh
Two Electron Energy	3695.34107227	Eh
Potential Energy	-4293.44362533	Eh
Kinetic Energy	2143.53054255	Eh
Virial Ratio	2.00297758
Dispersion correction	-0.025276124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65513	-3.50652	-0.85138
y	-27.85256	27.08640	-0.76617
z	-4.07166	4.65931	0.58765
μ [Debye]			3.27211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91308278	Eh
Final Single Point Energy	-2149.9383589
Nuclear Repulsion	2932.43594697	Eh
Dispersion correction	-0.025276124	Eh

Report data

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