Cyhalothrin_CONF37_octanol

Title:	Cyhalothrin_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455959
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_CONF37_octanol
Cl	2.725218	0.586428	1.566167
F	5.418102	-0.761735	1.664470
F	4.668334	-2.740697	2.049250
F	4.306113	-1.153756	3.457190
O	-1.739445	-1.352021	0.244789
O	-2.138407	-3.543087	0.230743
O	-2.257937	3.552023	-0.965889
N	-4.438296	-1.797151	-1.771959
C	0.827991	-2.305504	-1.263592
C	1.109313	-1.688962	0.083865
C	0.095361	-2.809607	-0.039754
C	0.124702	-1.447926	-2.287725
C	1.820945	-3.259582	-1.883176
C	2.356041	-1.975238	0.794752
C	-1.356313	-2.629914	0.158371
C	3.108549	-1.095418	1.444887
C	-3.128770	-1.085759	0.379581
C	4.378182	-1.444594	2.154001
C	-3.285227	0.399334	0.585688
C	-3.845226	-1.507564	-0.831704
C	-2.703184	1.272574	-0.325743
C	-3.992514	0.879431	1.676177
C	-2.804615	2.638890	-0.116722
C	-4.113364	2.251985	1.853873
C	-3.515619	3.134642	0.971387
C	-1.151787	3.212444	-1.704709
C	-1.187883	3.452954	-3.069046
C	-0.013824	2.689340	-1.102323
C	-0.067151	3.170591	-3.839094
C	1.092557	2.397113	-1.885718
C	1.071791	2.636416	-3.254173
H	0.706724	-0.692176	0.218800
H	0.419405	-3.785635	0.304695
H	-0.521411	-2.057284	-2.922879
H	-0.479556	-0.654435	-1.853095
H	0.864383	-0.972302	-2.933998
H	2.270666	-3.943677	-1.164678
H	1.327357	-3.868455	-2.642396
H	2.626383	-2.708474	-2.371942
H	2.697407	-3.003176	0.789692
H	-3.552365	-1.632731	1.226989
H	-2.175153	0.886678	-1.189583
H	-4.442322	0.193937	2.382985
H	-4.664386	2.637955	2.701195
H	-3.595478	4.203979	1.121356
H	-2.082078	3.861227	-3.523204
H	0.013145	2.509319	-0.034529
H	-0.092673	3.362940	-4.903878
H	1.977577	1.983867	-1.418992
H	1.940613	2.411993	-3.858807

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	1.729236
F2	C18	1.336926
F3	C18	1.332308
F4	C18	1.337192
O5	C17	1.421017
O5	C15	1.336888
O6	C15	1.204489
O7	C26	1.372857
O7	C23	1.361526
N8	C20	1.148770
C9	C11	1.512827
C9	C13	1.510002
C9	C12	1.509604
C9	C10	1.508279
C10	C11	1.516320
C10	C14	1.463436
C10	H32	1.083452
C11	H33	1.084565
C11	C15	1.476110
C12	H36	1.091336
C12	H35	1.087961
C12	H34	1.091879
C13	H39	1.091486
C13	H37	1.089254
C13	H38	1.091224
C14	H40	1.083150
C14	C16	1.327790
C16	C18	1.495572
C17	H41	1.093943
C17	C19	1.507468
C17	C20	1.469163
C19	C22	1.385610
C19	C21	1.389974
C21	H42	1.083491
C21	C23	1.385928
C22	H43	1.082500
C22	C24	1.389275
C23	C25	1.391143
C24	H44	1.081921
C24	C25	1.383895
C25	H45	1.082751
C26	C28	1.389772
C26	C27	1.385844
C27	H46	1.082835
C27	C29	1.388792
C28	H47	1.083198
C28	C30	1.386789
C29	H48	1.082319
C29	C31	1.387323
C30	H49	1.082528
C30	C31	1.389376
C31	H50	1.082035

Solvation input


CPCM Dielectric	-0.03578061Eh
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	-1928.18839035	Eh
Nuclear Repulsion	3257.89397774	Eh
Electronic Energy	-5186.08236809	Eh
One Electron Energy	-9121.75242854	Eh
Two Electron Energy	3935.67006045	Eh
Potential Energy	-3849.80263756	Eh
Kinetic Energy	1921.61424721	Eh
Virial Ratio	2.00342116
Dispersion correction	-0.028677262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.08078	24.90013	0.81935
y	3.31499	-2.81734	0.49765
z	-27.61666	27.83661	0.21995
μ [Debye]			2.49998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18839035	Eh
Final Single Point Energy	-1928.21706761
CPCM Dielectric	-0.03578061	Eh
Nuclear Repulsion	3257.89397774	Eh
Dispersion correction	-0.028677262	Eh

Report data

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