Cyfluthrin_CONF9_water

Title:	Cyfluthrin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455324
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_CONF9_water
Cl	-2.556579	-0.704891	-0.700966
Cl	-4.414869	-0.761136	1.501525
F	4.021722	-2.844159	1.311034
O	0.898921	2.326017	-0.455999
O	1.594394	2.868076	1.592883
O	1.448093	-2.608261	0.746309
N	2.206467	1.784028	-3.429476
C	-1.762324	3.648863	0.411664
C	-1.823791	2.154594	0.336093
C	-0.735973	2.823678	1.164597
C	-2.742674	4.402570	1.277168
C	-1.390133	4.404133	-0.841103
C	-2.840695	1.351328	1.023504
C	0.688462	2.693710	0.815281
C	-3.217109	0.135508	0.646799
C	2.228648	2.006432	-0.825245
C	2.701923	0.704436	-0.218575
C	2.197037	1.889265	-2.284255
C	1.809547	-0.347266	-0.048601
C	4.033802	0.565106	0.139062
C	2.257143	-1.548939	0.475438
C	4.488002	-0.637626	0.658483
C	3.599731	-1.678532	0.812583
C	0.454901	-2.985753	-0.126999
C	-0.646983	-3.613241	0.436611
C	0.552952	-2.816522	-1.501033
C	-1.662175	-4.074095	-0.386864
C	-0.480075	-3.270219	-2.310397
C	-1.588260	-3.899861	-1.761978
H	-1.483401	1.744088	-0.606357
H	-0.879083	2.814033	2.238973
H	-2.943148	3.909270	2.227405
H	-2.353382	5.396376	1.502667
H	-3.692273	4.528266	0.754483
H	-0.787900	3.824073	-1.536374
H	-2.299568	4.697604	-1.367861
H	-0.844359	5.316350	-0.595068
H	-3.313754	1.760091	1.908040
H	2.922588	2.815075	-0.574025
H	0.765013	-0.238735	-0.315581
H	4.722398	1.390522	0.015971
H	5.524177	-0.765749	0.942121
H	-0.706589	-3.740271	1.510114
H	1.417383	-2.343171	-1.948650
H	-2.522033	-4.560785	0.054224
H	-0.406031	-3.134670	-3.381438
H	-2.387000	-4.251571	-2.401044

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	1.720186
Cl2	C15	1.723124
F3	C23	1.336120
O4	C16	1.416563
O4	C14	1.340016
O5	C14	1.206558
O6	C21	1.360182
O6	C24	1.375354
N7	C18	1.150085
C8	C9	1.497441
C8	C12	1.509432
C8	C10	1.516982
C8	C11	1.509390
C9	C10	1.522314
C9	C13	1.466923
C9	H30	1.082863
C10	H31	1.083908
C10	C14	1.472389
C11	H34	1.091209
C11	H33	1.090893
C11	H32	1.089259
C12	H37	1.091120
C12	H35	1.087454
C12	H36	1.091179
C13	C15	1.327333
C13	H38	1.083179
C16	H39	1.094791
C16	C18	1.464048
C16	C17	1.512360
C17	C19	1.389713
C17	C20	1.386080
C19	H40	1.083563
C19	C21	1.385271
C20	H41	1.081955
C20	C22	1.386600
C21	C23	1.390325
C22	H42	1.081908
C22	C23	1.377047
C24	C25	1.387640
C24	C26	1.387884
C25	H43	1.082635
C25	C27	1.386042
C26	H44	1.082434
C26	C28	1.388545
C27	H45	1.082027
C27	C29	1.388078
C28	H46	1.082121
C28	C29	1.387547
C29	H47	1.081707

Solvation input


CPCM Dielectric	-0.03904248Eh
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	-2149.92184583	Eh
Nuclear Repulsion	3113.33051762	Eh
Electronic Energy	-5263.25236344	Eh
One Electron Energy	-9139.98542907	Eh
Two Electron Energy	3876.73306563	Eh
Potential Energy	-4293.38328366	Eh
Kinetic Energy	2143.46143783	Eh
Virial Ratio	2.00301401
Dispersion correction	-0.028241027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60612	1.77690	-0.82922
y	22.54812	-20.87722	1.67090
z	-4.01568	4.52234	0.50667
μ [Debye]			4.91312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92184583	Eh
Final Single Point Energy	-2149.95008685
CPCM Dielectric	-0.03904248	Eh
Nuclear Repulsion	3113.33051762	Eh
Dispersion correction	-0.028241027	Eh

Report data

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