Cyfluthrin_beta_CONF115_water

Title:	Cyfluthrin_beta_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455614
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_CONF115_water
Cl	-5.235787	2.711928	-0.948756
Cl	-5.299284	5.292882	0.338032
F	3.535414	-3.653248	1.327066
O	1.105063	2.055260	0.147756
O	-0.454345	0.753050	-0.783331
O	3.270813	-3.280281	-1.370033
N	4.220113	2.919057	-0.507819
C	-1.965023	1.615318	1.869367
C	-2.560364	2.288673	0.666178
C	-1.064502	2.355036	0.897102
C	-1.968390	0.107391	1.908800
C	-2.117692	2.240946	3.234152
C	-3.334752	3.530717	0.782204
C	-0.160027	1.624823	-0.005224
C	-4.466596	3.797297	0.143725
C	2.099983	1.393814	-0.619915
C	2.440821	0.024593	-0.080655
C	3.276587	2.261946	-0.542232
C	2.628145	-1.028188	-0.965224
C	2.598717	-0.171982	1.284906
C	3.002009	-2.273047	-0.490084
C	2.954486	-1.420949	1.768398
C	3.164582	-2.451394	0.877549
C	2.530651	-4.438373	-1.323172
C	1.257341	-4.500970	-0.776331
C	3.115398	-5.558240	-1.898311
C	0.573812	-5.709677	-0.800541
C	2.417015	-6.754742	-1.919308
C	1.145611	-6.839009	-1.366568
H	-2.870217	1.611281	-0.121252
H	-0.669631	3.294329	1.267007
H	-2.836147	-0.237307	2.472663
H	-2.019422	-0.351725	0.924233
H	-1.077394	-0.268140	2.414595
H	-2.012111	3.324537	3.223695
H	-3.096715	2.001363	3.652039
H	-1.361639	1.845485	3.913660
H	-2.954805	4.303317	1.439815
H	1.811643	1.326901	-1.673885
H	2.499023	-0.884355	-2.031106
H	2.455158	0.641425	1.983704
H	3.086407	-1.590192	2.828708
H	0.786556	-3.628363	-0.341834
H	4.108273	-5.491448	-2.324009
H	-0.418372	-5.759943	-0.372529
H	2.875283	-7.627449	-2.365115
H	0.605940	-7.775767	-1.378742

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	1.721393
Cl2	C15	1.722759
F3	C23	1.335678
O4	C16	1.420104
O4	C14	1.345040
O5	C14	1.205015
O6	C21	1.364216
O6	C24	1.375214
N7	C18	1.150313
C8	C11	1.508446
C8	C10	1.517702
C8	C12	1.509091
C8	C9	1.501833
C9	C10	1.515036
C9	C13	1.468268
C9	H30	1.083935
C10	H31	1.083985
C10	C14	1.471556
C11	H34	1.091204
C11	H32	1.090761
C11	H33	1.087550
C12	H37	1.090751
C12	H35	1.088773
C12	H36	1.091108
C13	C15	1.326571
C13	H38	1.083385
C16	H39	1.094747
C16	C18	1.464269
C16	C17	1.510542
C17	C20	1.388643
C17	C19	1.387768
C19	H40	1.083266
C19	C21	1.383910
C20	H41	1.081924
C20	C22	1.385733
C21	C23	1.388761
C22	H42	1.081806
C22	C23	1.378249
C24	C25	1.387181
C24	C26	1.388098
C25	H43	1.082529
C25	C27	1.388802
C26	H44	1.082350
C26	C28	1.385567
C27	H45	1.081735
C27	C29	1.386626
C28	C29	1.388917
C28	H46	1.081837
C29	H47	1.081161

Solvation input


CPCM Dielectric	-0.03944083Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92548617	Eh
Nuclear Repulsion	2862.90416836	Eh
Electronic Energy	-5012.82965453	Eh
One Electron Energy	-8638.78421654	Eh
Two Electron Energy	3625.95456201	Eh
Potential Energy	-4293.38389784	Eh
Kinetic Energy	2143.45841167	Eh
Virial Ratio	2.00301712
Dispersion correction	-0.023817545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.88178	-10.90064	-1.01887
y	-21.46520	20.98668	-0.47852
z	11.93496	-10.35780	1.57716
μ [Debye]			4.92512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92548617	Eh
Final Single Point Energy	-2149.94930371
CPCM Dielectric	-0.03944083	Eh
Nuclear Repulsion	2862.90416836	Eh
Dispersion correction	-0.023817545	Eh

Report data

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