Cyhalothrin_CONF208_gas

Title:	Cyhalothrin_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455748
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_CONF208_gas
Cl	3.008073	-5.251448	-2.045366
F	5.838713	-4.828754	-1.219001
F	5.714984	-2.694157	-0.955516
F	5.407717	-3.565586	-2.900306
O	-0.880291	-0.296790	-0.307543
O	-1.189373	-2.377328	-1.081309
O	-1.790193	4.426678	1.361714
N	-1.948092	1.027000	-3.211886
C	1.051886	-2.903700	1.095791
C	1.583204	-3.067639	-0.302804
C	0.831871	-1.810144	0.072347
C	-0.085564	-3.799226	1.522832
C	2.003374	-2.576719	2.222134
C	3.018667	-2.988068	-0.591764
C	-0.504349	-1.572061	-0.516347
C	3.710847	-3.859658	-1.316024
C	-2.163412	0.097608	-0.775873
C	5.178466	-3.734057	-1.598073
C	-2.708893	1.147500	0.156114
C	-2.035424	0.611556	-2.144470
C	-2.026970	2.343483	0.331284
C	-3.890993	0.907448	0.840703
C	-2.528084	3.298351	1.202825
C	-4.385577	1.870673	1.707355
C	-3.711903	3.064456	1.897683
C	-2.415200	5.593842	1.712614
C	-3.423728	6.128932	0.921804
C	-1.982201	6.252137	2.852104
C	-4.000844	7.335092	1.285205
C	-2.562583	7.463702	3.200197
C	-3.575628	8.005520	2.424077
H	1.021869	-3.759628	-0.919991
H	1.416837	-0.910487	0.229251
H	-0.697500	-3.307574	2.281756
H	-0.734732	-4.087978	0.699884
H	0.315256	-4.712632	1.964197
H	1.456896	-2.150555	3.064447
H	2.506272	-3.479206	2.572670
H	2.771721	-1.857947	1.940133
H	3.566088	-2.148876	-0.181197
H	-2.840926	-0.760338	-0.809011
H	-1.109357	2.548934	-0.206710
H	-4.424985	-0.023983	0.701611
H	-5.304781	1.688237	2.247739
H	-4.104219	3.805036	2.582021
H	-3.747999	5.611737	0.027560
H	-1.192250	5.820191	3.452375
H	-4.783940	7.756271	0.668801
H	-2.222444	7.981545	4.087169
H	-4.027759	8.948497	2.700058

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	1.721311
F2	C18	1.333410
F3	C18	1.334962
F4	C18	1.332948
O5	C15	1.345826
O5	C17	1.421718
O6	C15	1.198706
O7	C26	1.369685
O7	C23	1.357516
N8	C20	1.148737
C9	C11	1.513839
C9	C13	1.510263
C9	C10	1.505072
C9	C12	1.509345
C10	C14	1.466419
C10	H32	1.083912
C10	C11	1.512129
C11	H33	1.084521
C11	C15	1.479435
C12	H36	1.090766
C12	H34	1.091858
C12	H35	1.087217
C13	H37	1.090754
C13	H39	1.089273
C13	H38	1.090993
C14	H40	1.082810
C14	C16	1.327906
C16	C18	1.499744
C17	C20	1.467509
C17	C19	1.506128
C17	H41	1.093707
C19	C21	1.387832
C19	C22	1.386956
C21	C23	1.386532
C21	H42	1.083356
C22	H43	1.082616
C22	C24	1.386904
C23	C25	1.392466
C24	H44	1.081773
C24	C25	1.383900
C25	H45	1.081984
C26	C27	1.388823
C26	C28	1.385380
C27	C29	1.385621
C27	H46	1.082735
C28	H47	1.082093
C28	C30	1.387769
C29	C31	1.388277
C29	H48	1.081936
C30	C31	1.386430
C30	H49	1.081931
C31	H50	1.081570

Total SCF energy

	Value	Units
Total Energy	-1928.16487482	Eh
Nuclear Repulsion	2975.30170944	Eh
Electronic Energy	-4903.46658426	Eh
One Electron Energy	-8557.37476038	Eh
Two Electron Energy	3653.90817612	Eh
Potential Energy	-3849.83538734	Eh
Kinetic Energy	1921.67051253	Eh
Virial Ratio	2.00337954
Dispersion correction	-0.023204477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.25381	40.11963	-1.13418
y	33.36760	-32.53912	0.82849
z	32.62570	-29.93792	2.68777
μ [Debye]			7.70835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16487482	Eh
Final Single Point Energy	-1928.18807929
Nuclear Repulsion	2975.30170944	Eh
Dispersion correction	-0.023204477	Eh

Report data

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