Cyhalothrin_CONF145_gas

Title:	Cyhalothrin_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455719
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_CONF145_gas
Cl	2.722008	-5.155073	-1.205526
F	5.561839	-2.518915	-0.976314
F	5.152275	-3.921932	-2.557877
F	5.611399	-4.635498	-0.585517
O	-0.805874	0.289864	-0.833445
O	-1.344899	-1.885399	-0.769430
O	-3.694630	3.644098	2.265470
N	-1.833046	2.642894	-2.924328
C	1.042825	-1.932768	1.267991
C	1.474886	-2.508484	-0.053092
C	0.802899	-1.152979	-0.006823
C	-0.096660	-2.613075	1.985565
C	2.074499	-1.362728	2.212869
C	2.891455	-2.586289	-0.420872
C	-0.555820	-1.002855	-0.570888
C	3.511497	-3.654176	-0.909018
C	-2.115277	0.620820	-1.294562
C	4.969445	-3.680935	-1.259741
C	-3.020105	0.951696	-0.133187
C	-1.943821	1.754399	-2.205161
C	-2.912637	2.187158	0.498358
C	-3.914358	-0.002632	0.325261
C	-3.718926	2.466884	1.592302
C	-4.710470	0.288420	1.425463
C	-4.619653	1.512348	2.058987
C	-2.865690	4.646503	1.827395
C	-1.610827	4.786093	2.397866
C	-3.304628	5.521308	0.846041
C	-0.786620	5.820667	1.980567
C	-2.471526	6.550542	0.434966
C	-1.212728	6.701964	0.998210
H	0.849423	-3.313561	-0.421454
H	1.439802	-0.285940	-0.141966
H	0.301604	-3.384247	2.646641
H	-0.646143	-1.899465	2.601980
H	-0.803646	-3.087974	1.310832
H	2.852178	-0.788814	1.710334
H	1.594937	-0.695781	2.930324
H	2.561750	-2.161264	2.774209
H	3.491911	-1.697125	-0.275594
H	-2.538129	-0.208648	-1.868795
H	-2.214432	2.926865	0.126295
H	-3.984453	-0.965125	-0.163069
H	-5.413527	-0.448356	1.790070
H	-5.244007	1.744458	2.911706
H	-1.288972	4.094078	3.165087
H	-4.287789	5.396563	0.411130
H	0.192551	5.935905	2.425931
H	-2.808527	7.235220	-0.331594
H	-0.566559	7.505897	0.672939

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	1.721599
F2	C18	1.334748
F3	C18	1.332915
F4	C18	1.333369
O5	C17	1.427129
O5	C15	1.342604
O6	C15	1.200395
O7	C26	1.372540
O7	C23	1.356311
N8	C20	1.148432
C9	C11	1.513534
C9	C13	1.510659
C9	C10	1.504455
C9	C12	1.508694
C10	H32	1.083994
C10	C14	1.465600
C10	C11	1.513638
C11	H33	1.084281
C11	C15	1.478791
C12	H36	1.086565
C12	H34	1.091028
C12	H35	1.091393
C13	H37	1.089359
C13	H38	1.090660
C13	H39	1.090952
C14	C16	1.327826
C14	H40	1.082712
C16	C18	1.499778
C17	C19	1.508968
C17	C20	1.464100
C17	H41	1.093876
C19	C21	1.391677
C19	C22	1.385859
C21	H42	1.083092
C21	C23	1.387466
C22	C24	1.388866
C22	H43	1.081560
C23	C25	1.392926
C24	C25	1.381159
C24	H44	1.081696
C25	H45	1.082046
C26	C27	1.385498
C26	C28	1.386004
C27	H46	1.082175
C27	C29	1.387011
C28	C30	1.386493
C28	H47	1.082273
C29	H48	1.081852
C29	C31	1.386823
C30	C31	1.387352
C30	H49	1.081651
C31	H50	1.081501

Total SCF energy

	Value	Units
Total Energy	-1928.16634362	Eh
Nuclear Repulsion	3064.43239267	Eh
Electronic Energy	-4992.59873629	Eh
One Electron Energy	-8735.69103810	Eh
Two Electron Energy	3743.09230181	Eh
Potential Energy	-3849.84203070	Eh
Kinetic Energy	1921.67568707	Eh
Virial Ratio	2.00337760
Dispersion correction	-0.024500722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.16726	33.70359	-0.46367
y	32.98289	-32.59477	0.38812
z	25.49474	-23.82867	1.66606
μ [Debye]			4.50508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16634362	Eh
Final Single Point Energy	-1928.19084434
Nuclear Repulsion	3064.43239267	Eh
Dispersion correction	-0.024500722	Eh

Report data

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