Cyfluthrin_CONF389_water

Title:	Cyfluthrin_CONF389_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455284
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_CONF389_water
Cl	-3.965266	-0.042054	0.995363
Cl	-5.750777	2.133382	0.353886
F	4.082458	-2.502275	-1.987493
O	0.738053	1.845611	0.855572
O	1.594802	3.174687	-0.720350
O	2.403132	-3.183455	-0.066146
N	3.594258	3.516894	1.872173
C	-1.115868	1.627188	-1.856838
C	-1.793479	1.660554	-0.505954
C	-0.710200	2.654679	-0.828007
C	-1.841040	2.126532	-3.080040
C	-0.200171	0.460292	-2.131531
C	-3.173102	2.143889	-0.369771
C	0.648072	2.597872	-0.247319
C	-4.154699	1.496109	0.243688
C	2.031133	1.491745	1.342135
C	2.674414	0.449182	0.463491
C	2.885379	2.658133	1.582947
C	2.257052	-0.866275	0.646573
C	3.584104	0.761517	-0.536215
C	2.720560	-1.867961	-0.188774
C	4.067977	-0.241057	-1.363754
C	3.625551	-1.532359	-1.190621
C	1.183314	-3.565736	0.446271
C	1.184063	-4.639456	1.323225
C	-0.004599	-2.957302	0.063190
C	-0.022559	-5.110938	1.821189
C	-1.201629	-3.428737	0.582719
C	-1.217895	-4.504574	1.460483
H	-1.517135	0.845569	0.152549
H	-1.019683	3.671502	-1.049410
H	-1.125336	2.362657	-3.869087
H	-2.516480	1.360284	-3.464487
H	-2.425100	3.025945	-2.889509
H	-0.760996	-0.348565	-2.602701
H	0.602622	0.747519	-2.813203
H	0.255536	0.055838	-1.227957
H	-3.417717	3.104065	-0.809204
H	1.833990	1.062105	2.326630
H	1.563357	-1.102334	1.444288
H	3.934483	1.773445	-0.683138
H	4.779362	-0.017324	-2.147544
H	2.118728	-5.106534	1.606241
H	-0.007918	-2.128322	-0.632921
H	-0.022762	-5.953352	2.500311
H	-2.127269	-2.948622	0.292772
H	-2.155601	-4.869791	1.857059

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	1.722453
Cl2	C15	1.722128
F3	C23	1.335854
O4	C16	1.426191
O4	C14	1.338044
O5	C14	1.205310
O6	C24	1.377195
O6	C21	1.358795
N7	C18	1.150492
C8	C10	1.509569
C8	C11	1.507130
C8	C9	1.511674
C8	C12	1.508510
C9	C10	1.505156
C9	C13	1.468168
C9	H30	1.083602
C10	H31	1.085692
C10	C14	1.478286
C11	H33	1.091400
C11	H32	1.091138
C11	H34	1.089207
C12	H35	1.091227
C12	H37	1.089816
C12	H36	1.091628
C13	H38	1.083917
C13	C15	1.326455
C16	C17	1.507569
C16	C18	1.465670
C16	H39	1.092102
C17	C20	1.387264
C17	C19	1.392170
C19	H40	1.083183
C19	C21	1.384203
C20	H41	1.080902
C20	C22	1.387122
C21	C23	1.391163
C22	H42	1.081874
C22	C23	1.375928
C24	C26	1.388553
C24	C25	1.386335
C25	H43	1.082524
C25	C27	1.387876
C26	C28	1.387459
C26	H44	1.082492
C27	C29	1.388025
C27	H45	1.082067
C28	C29	1.388582
C28	H46	1.082307
C29	H47	1.081642

Solvation input


CPCM Dielectric	-0.04246805Eh
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	-2149.92025882	Eh
Nuclear Repulsion	3035.29517179	Eh
Electronic Energy	-5185.21543061	Eh
One Electron Energy	-8982.60858381	Eh
Two Electron Energy	3797.39315320	Eh
Potential Energy	-4293.37899838	Eh
Kinetic Energy	2143.45873956	Eh
Virial Ratio	2.00301453
Dispersion correction	-0.028031486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.63538	-9.30679	-1.67141
y	-4.55875	3.25848	-1.30027
z	-11.14522	10.80736	-0.33786
μ [Debye]			5.45064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92025882	Eh
Final Single Point Energy	-2149.9482903
CPCM Dielectric	-0.04246805	Eh
Nuclear Repulsion	3035.29517179	Eh
Dispersion correction	-0.028031486	Eh

Report data

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