Cyfluthrin_beta_CONF142_water

Title:	Cyfluthrin_beta_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455630
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_CONF142_water
Cl	-4.903955	3.215193	-1.222048
Cl	-5.107540	5.343452	0.713284
F	3.729747	-3.769489	0.968625
O	1.144444	1.943271	0.446762
O	-0.292002	0.883982	-0.899677
O	2.999772	-3.197316	-1.599732
N	4.242914	3.052214	0.121343
C	-2.151521	1.167585	1.625900
C	-2.542965	2.176244	0.585947
C	-1.094146	2.073695	1.021913
C	-2.225899	-0.291090	1.247580
C	-2.475530	1.415566	3.079045
C	-3.284116	3.395912	0.928941
C	-0.090640	1.562143	0.076418
C	-4.290439	3.905877	0.230673
C	2.225271	1.456414	-0.341599
C	2.601182	0.041772	0.022471
C	3.342744	2.361608	-0.068212
C	2.573105	-0.950341	-0.947989
C	2.972969	-0.265088	1.325875
C	2.952239	-2.242120	-0.626465
C	3.344471	-1.557294	1.656669
C	3.344066	-2.525361	0.675139
C	2.230523	-4.330690	-1.465168
C	1.069689	-4.367610	-0.705539
C	2.657456	-5.448356	-2.169315
C	0.340541	-5.548409	-0.647210
C	1.913979	-6.616772	-2.105760
C	0.755623	-6.675748	-1.341329
H	-2.755066	1.754267	-0.389840
H	-0.734111	2.854256	1.682288
H	-3.188977	-0.694384	1.564117
H	-2.138463	-0.465863	0.178057
H	-1.446917	-0.864185	1.753375
H	-1.842068	0.793704	3.713104
H	-2.324000	2.450313	3.382439
H	-3.513702	1.151581	3.287193
H	-2.990223	3.931923	1.823597
H	2.002094	1.530385	-1.410348
H	2.274629	-0.722052	-1.963770
H	2.990554	0.500272	2.091709
H	3.648984	-1.809468	2.663719
H	0.720941	-3.495201	-0.167172
H	3.564435	-5.401856	-2.758530
H	-0.563606	-5.579036	-0.053516
H	2.249554	-7.487872	-2.653004
H	0.181608	-7.590973	-1.289394

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	1.721582
Cl2	C15	1.722553
F3	C23	1.335192
O4	C16	1.423633
O4	C14	1.344562
O5	C14	1.205492
O6	C24	1.376368
O6	C21	1.364517
N7	C18	1.150293
C8	C12	1.509340
C8	C11	1.508771
C8	C10	1.517853
C8	C9	1.500708
C9	H30	1.084072
C9	C13	1.467835
C9	C10	1.516463
C10	H31	1.083972
C10	C14	1.470602
C11	H32	1.091037
C11	H34	1.091366
C11	H33	1.087230
C12	H36	1.088903
C12	H37	1.091245
C12	H35	1.090879
C13	H38	1.083554
C13	C15	1.326774
C16	C17	1.508333
C16	H39	1.094305
C16	C18	1.463852
C17	C20	1.389694
C17	C19	1.388117
C19	H40	1.083058
C19	C21	1.384129
C20	H41	1.082861
C20	C22	1.384642
C21	C23	1.388498
C22	H42	1.081882
C22	C23	1.378606
C24	C25	1.387781
C24	C26	1.388262
C25	H43	1.082849
C25	C27	1.389009
C26	H44	1.082565
C26	C28	1.386360
C27	H45	1.082078
C27	C29	1.387439
C28	H46	1.082082
C28	C29	1.389108
C29	H47	1.081586

Solvation input


CPCM Dielectric	-0.03817165Eh
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	-2149.92568737	Eh
Nuclear Repulsion	2870.49906916	Eh
Electronic Energy	-5020.42475654	Eh
One Electron Energy	-8653.99350757	Eh
Two Electron Energy	3633.56875104	Eh
Potential Energy	-4293.37478932	Eh
Kinetic Energy	2143.44910195	Eh
Virial Ratio	2.00302157
Dispersion correction	-0.023664420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.33646	-7.41492	-1.07846
y	-25.75926	24.80306	-0.95621
z	10.33321	-8.76465	1.56856
μ [Debye]			5.41456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92568737	Eh
Final Single Point Energy	-2149.94935179
CPCM Dielectric	-0.03817165	Eh
Nuclear Repulsion	2870.49906916	Eh
Dispersion correction	-0.023664420	Eh

Report data

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