Cyhalothrin_CONF360_octanol

Title:	Cyhalothrin_CONF360_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455958
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF360_octanol
Cl	2.705296	-3.805897	0.691506
F	5.472948	-3.637271	-0.574336
F	4.788725	-2.735060	-2.404523
F	4.069087	-4.678902	-1.819709
O	-1.283612	-0.745389	-0.081992
O	-1.409119	0.060219	-2.154837
O	-3.037633	3.926754	0.931462
N	-3.525029	-2.561343	-1.872844
C	1.556774	0.462357	-0.028338
C	1.598923	-1.017042	-0.295064
C	0.727893	-0.111392	-1.156052
C	0.930674	0.923026	1.265248
C	2.715638	1.335490	-0.450657
C	2.738789	-1.660560	-0.949102
C	-0.740333	-0.236178	-1.199015
C	3.266458	-2.835210	-0.623037
C	-2.688617	-0.894807	-0.037076
C	4.403769	-3.468374	-1.360208
C	-3.462654	0.411510	-0.021721
C	-3.144427	-1.804007	-1.097495
C	-2.847286	1.565365	0.448526
C	-4.800429	0.431705	-0.391289
C	-3.578497	2.743384	0.533568
C	-5.517633	1.616029	-0.294524
C	-4.918270	2.774045	0.165775
C	-1.871462	3.957725	1.653656
C	-0.811348	4.689468	1.140943
C	-1.776456	3.333842	2.891160
C	0.355254	4.809725	1.884997
C	-0.600729	3.450367	3.617821
C	0.466624	4.188388	3.120533
H	1.072139	-1.620990	0.434154
H	1.118559	0.102679	-2.144580
H	0.469332	1.903400	1.135396
H	0.183130	0.239669	1.660755
H	1.708718	1.025005	2.023974
H	2.396813	2.377910	-0.502578
H	3.523839	1.272420	0.280063
H	3.122824	1.071599	-1.425712
H	3.178880	-1.139139	-1.790609
H	-2.870094	-1.416234	0.907677
H	-1.806250	1.556030	0.742128
H	-5.295055	-0.460583	-0.753581
H	-6.560151	1.634594	-0.583701
H	-5.477571	3.698468	0.235398
H	-0.904005	5.171522	0.175671
H	-2.611305	2.768215	3.287350
H	1.180453	5.389569	1.491344
H	-0.523333	2.965787	4.582561
H	1.378226	4.280453	3.696429

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	C16	1.727761
F2	C18	1.337634
F3	C18	1.332867
F4	C18	1.337360
O5	C17	1.413641
O5	C15	1.342456
O6	C15	1.203629
O7	C23	1.360595
O7	C26	1.372034
N8	C20	1.148731
C9	C12	1.509166
C9	C13	1.511185
C9	C10	1.503842
C9	C11	1.512604
C10	C14	1.463276
C10	H32	1.083519
C10	C11	1.523219
C11	H33	1.084267
C11	C15	1.474145
C12	H35	1.087302
C12	H36	1.091521
C12	H34	1.091252
C13	H38	1.091384
C13	H39	1.089115
C13	H37	1.091322
C14	C16	1.328366
C14	H40	1.083372
C16	C18	1.495926
C17	C19	1.518497
C17	H41	1.094248
C17	C20	1.469318
C19	C21	1.389673
C19	C22	1.388031
C21	H42	1.081686
C21	C23	1.389111
C22	C24	1.387937
C22	H43	1.082630
C23	C25	1.389677
C24	C25	1.382791
C24	H44	1.082041
C25	H45	1.082692
C26	C27	1.386421
C26	C28	1.389126
C27	H46	1.082918
C27	C29	1.388898
C28	C30	1.387065
C28	H47	1.083454
C29	H48	1.082652
C29	C31	1.387448
C30	H49	1.082373
C30	C31	1.389681
C31	H50	1.082197

Solvation input


CPCM Dielectric	-0.03744284Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18526906	Eh
Nuclear Repulsion	3200.14012020	Eh
Electronic Energy	-5128.32538927	Eh
One Electron Energy	-9006.51479639	Eh
Two Electron Energy	3878.18940713	Eh
Potential Energy	-3849.78050906	Eh
Kinetic Energy	1921.59524000	Eh
Virial Ratio	2.00342946
Dispersion correction	-0.028529271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.44057	24.11059	0.67002
y	44.34473	-42.10068	2.24405
z	15.93400	-13.44316	2.49084
μ [Debye]			8.69018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18526906	Eh
Final Single Point Energy	-1928.21379834
CPCM Dielectric	-0.03744284	Eh
Nuclear Repulsion	3200.1401202	Eh
Dispersion correction	-0.028529271	Eh

Report data

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