Cyfluthrin_CONF37_water

Title:	Cyfluthrin_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455274
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_CONF37_water
Cl	-5.226295	1.496529	0.499313
Cl	-5.594357	4.313500	-0.001103
F	4.178894	-2.782853	-2.142161
O	1.179000	1.999832	0.513104
O	-0.263968	0.298431	0.676065
O	3.122882	-3.495509	0.186886
N	3.998577	2.922989	1.941123
C	-1.437900	1.794476	-1.860628
C	-2.336184	1.954118	-0.667674
C	-0.862368	2.276063	-0.540995
C	-1.473104	2.811766	-2.973914
C	-1.159922	0.395173	-2.351443
C	-3.298673	3.057459	-0.563626
C	-0.001414	1.403853	0.272890
C	-4.532257	2.959580	-0.085177
C	2.159136	1.223578	1.195772
C	2.741090	0.152196	0.307370
C	3.184956	2.185184	1.600356
C	2.660266	-1.175131	0.699781
C	3.315298	0.493426	-0.911483
C	3.139684	-2.173221	-0.134444
C	3.810892	-0.498047	-1.741307
C	3.711172	-1.816299	-1.347754
C	2.009663	-4.046684	0.777863
C	0.718262	-3.631656	0.479335
C	2.236214	-5.092193	1.661026
C	-0.351415	-4.274144	1.087601
C	1.155978	-5.729567	2.253192
C	-0.141169	-5.321182	1.974521
H	-2.638122	1.021127	-0.205681
H	-0.591363	3.325476	-0.519927
H	-1.574057	3.835533	-2.616777
H	-0.552720	2.758506	-3.557262
H	-2.305443	2.606221	-3.649049
H	-1.247793	-0.362373	-1.575783
H	-1.872675	0.139581	-3.136934
H	-0.158581	0.328876	-2.780639
H	-2.982236	4.038695	-0.896801
H	1.748313	0.782014	2.109113
H	2.215625	-1.431825	1.653717
H	3.383228	1.527840	-1.223348
H	4.262891	-0.253045	-2.693318
H	0.534347	-2.821316	-0.214959
H	3.249404	-5.404543	1.879720
H	-1.358290	-3.950878	0.858566
H	1.334145	-6.544924	2.941742
H	-0.981467	-5.815822	2.442652

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	1.721579
Cl2	C15	1.722854
F3	C23	1.335692
O4	C14	1.343976
O4	C16	1.424525
O5	C14	1.205588
O6	C21	1.360875
O6	C24	1.375610
N7	C18	1.149982
C8	C9	1.501845
C8	C11	1.508484
C8	C10	1.518089
C8	C12	1.508715
C9	C13	1.467846
C9	C10	1.513879
C9	H30	1.084009
C10	C14	1.471190
C10	H31	1.084046
C11	H32	1.088962
C11	H33	1.090980
C11	H34	1.091258
C12	H35	1.087771
C12	H37	1.091462
C12	H36	1.091027
C13	C15	1.326734
C13	H38	1.083495
C16	H39	1.094507
C16	C18	1.463107
C16	C17	1.508571
C17	C20	1.389876
C17	C19	1.386476
C19	H40	1.083324
C19	C21	1.386346
C20	H41	1.082537
C20	C22	1.384644
C21	C23	1.387845
C22	H42	1.081968
C22	C23	1.379354
C24	C25	1.388915
C24	C26	1.387224
C25	H43	1.082830
C25	C27	1.388160
C26	H44	1.082563
C26	C28	1.387017
C27	C29	1.388207
C27	H45	1.082014
C28	H46	1.081967
C28	C29	1.388174
C29	H47	1.081627

Solvation input


CPCM Dielectric	-0.03801494Eh
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	-2149.92515379	Eh
Nuclear Repulsion	2919.16920498	Eh
Electronic Energy	-5069.09435877	Eh
One Electron Energy	-8751.26538439	Eh
Two Electron Energy	3682.17102562	Eh
Potential Energy	-4293.37794046	Eh
Kinetic Energy	2143.45278667	Eh
Virial Ratio	2.00301960
Dispersion correction	-0.024630198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17011	-11.96068	-0.79058
y	-11.42204	11.54989	0.12785
z	-9.28327	8.12196	-1.16131
μ [Debye]			3.58564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92515379	Eh
Final Single Point Energy	-2149.94978399
CPCM Dielectric	-0.03801494	Eh
Nuclear Repulsion	2919.16920498	Eh
Dispersion correction	-0.024630198	Eh

Report data

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