Cyfluthrin_beta_CONF102_water

Title:	Cyfluthrin_beta_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455608
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_CONF102_water
Cl	-0.965084	0.064619	-2.494603
Cl	-3.726690	-0.712851	-2.825359
F	3.516884	-3.077079	-1.070730
O	0.822795	2.187718	0.848386
O	1.120819	3.008310	-1.205160
O	1.694799	-2.928237	0.841793
N	2.730102	2.094317	3.536800
C	-2.126032	2.831819	0.633185
C	-1.897533	1.460793	0.100417
C	-1.089039	2.617725	-0.460166
C	-1.744735	3.147626	2.058656
C	-3.355969	3.581317	0.176548
C	-2.884311	0.772259	-0.758912
C	0.375172	2.639673	-0.329985
C	-2.569324	0.133714	-1.875628
C	2.220448	1.961882	0.976917
C	2.594389	0.608250	0.428440
C	2.490791	2.040544	2.413512
C	1.940597	-0.521799	0.911168
C	3.557519	0.495788	-0.560491
C	2.253675	-1.768588	0.401709
C	3.883813	-0.755332	-1.067765
C	3.226517	-1.865320	-0.588522
C	0.365638	-2.915951	1.212130
C	0.037385	-3.401501	2.466557
C	-0.612789	-2.478841	0.329951
C	-1.298973	-3.455861	2.841101
C	-1.942944	-2.531924	0.719681
C	-2.290196	-3.018855	1.973853
H	-1.347463	0.789303	0.756098
H	-1.396185	2.972482	-1.437159
H	-2.627922	3.046407	2.691757
H	-0.983006	2.486656	2.463331
H	-1.392148	4.175953	2.151234
H	-3.207979	4.656834	0.283439
H	-3.606803	3.383946	-0.866179
H	-4.217903	3.303470	0.785567
H	-3.919507	0.752000	-0.437409
H	2.804606	2.748539	0.490089
H	1.192360	-0.433712	1.691028
H	4.059167	1.376333	-0.939012
H	4.631455	-0.863469	-1.842262
H	0.815348	-3.737242	3.140092
H	-0.342620	-2.112081	-0.652095
H	-1.561282	-3.836914	3.819156
H	-2.711448	-2.202851	0.032691
H	-3.329463	-3.061762	2.270621

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	1.720898
Cl2	C15	1.719929
F3	C23	1.336113
O4	C16	1.421603
O4	C14	1.339100
O5	C14	1.207400
O6	C21	1.360442
O6	C24	1.379844
N7	C18	1.149755
C8	C9	1.488545
C8	C11	1.509003
C8	C10	1.522040
C8	C12	1.510963
C9	C10	1.518686
C9	C13	1.478599
C9	H30	1.087839
C10	H31	1.083839
C10	C14	1.470151
C11	H34	1.091029
C11	H33	1.086680
C11	H32	1.091367
C12	H35	1.090900
C12	H36	1.090483
C12	H37	1.091345
C13	C15	1.324391
C13	H38	1.084161
C16	H39	1.094108
C16	C18	1.463926
C16	C17	1.507640
C17	C19	1.391934
C17	C20	1.385010
C19	H40	1.084343
C19	C21	1.382769
C20	H41	1.081799
C20	C22	1.388919
C21	C23	1.391523
C22	H42	1.081900
C22	C23	1.376149
C24	C26	1.388029
C24	C25	1.384592
C25	H43	1.082404
C25	C27	1.388917
C26	H44	1.082552
C26	C28	1.387090
C27	H45	1.081942
C27	C29	1.387666
C28	C29	1.389472
C28	H46	1.082055
C29	H47	1.081660

Solvation input


CPCM Dielectric	-0.03750192Eh
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	-2149.92035425	Eh
Nuclear Repulsion	3158.70555759	Eh
Electronic Energy	-5308.62591184	Eh
One Electron Energy	-9230.21747844	Eh
Two Electron Energy	3921.59156660	Eh
Potential Energy	-4293.38852027	Eh
Kinetic Energy	2143.46816602	Eh
Virial Ratio	2.00301016
Dispersion correction	-0.030385841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.76696	10.82638	-1.94058
y	16.60433	-15.86845	0.73587
z	21.45429	-21.31925	0.13504
μ [Debye]			5.28645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92035425	Eh
Final Single Point Energy	-2149.95074009
CPCM Dielectric	-0.03750192	Eh
Nuclear Repulsion	3158.70555759	Eh
Dispersion correction	-0.030385841	Eh

Report data

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