Cyhalothrin_CONF189_gas

Title:	Cyhalothrin_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455740
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_CONF189_gas
Cl	1.801147	-0.248724	-0.877056
F	4.113931	0.264990	1.034061
F	4.797027	-0.225415	-0.941040
F	5.083795	-1.625403	0.667745
O	-1.752423	-1.157938	0.174443
O	-1.639483	-3.023979	-1.048233
O	-2.015305	3.883362	0.841121
N	-2.392556	-0.303054	-3.066771
C	0.515138	-3.945250	1.011477
C	1.229316	-3.185091	-0.054880
C	0.026528	-2.563078	0.619527
C	-0.258978	-5.185428	0.636225
C	1.147838	-4.029359	2.381308
C	2.565198	-2.591978	0.175069
C	-1.190298	-2.325427	-0.183131
C	2.897117	-1.346195	-0.137064
C	-2.905855	-0.736343	-0.536917
C	4.236378	-0.733677	0.153359
C	-3.358140	0.559178	0.087712
C	-2.600232	-0.524771	-1.959027
C	-2.450683	1.610127	0.157142
C	-4.642591	0.697529	0.581144
C	-2.837151	2.809705	0.732864
C	-5.021846	1.909198	1.148551
C	-4.130600	2.960615	1.230607
C	-0.701074	3.730281	0.469913
C	-0.300172	4.142974	-0.789593
C	0.202830	3.164594	1.356862
C	1.026290	3.982958	-1.165139
C	1.522892	3.000227	0.967437
C	1.937104	3.405398	-0.293533
H	1.052360	-3.523143	-1.073260
H	0.242319	-1.778134	1.334951
H	0.392687	-6.057210	0.714692
H	-1.096291	-5.339253	1.318540
H	-0.654341	-5.152596	-0.374953
H	1.674212	-3.115955	2.660480
H	0.387030	-4.214504	3.140415
H	1.863174	-4.852853	2.425088
H	3.322911	-3.223499	0.624256
H	-3.696797	-1.490831	-0.474673
H	-1.451279	1.484349	-0.238765
H	-5.345754	-0.123625	0.527154
H	-6.024182	2.030581	1.536459
H	-4.422603	3.902648	1.675560
H	-1.021759	4.578578	-1.468229
H	-0.129725	2.848038	2.337087
H	1.343142	4.300854	-2.149380
H	2.229768	2.545536	1.648067
H	2.966013	3.265624	-0.595724

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	1.718482
F2	C18	1.337148
F3	C18	1.330551
F4	C18	1.333373
O5	C15	1.344200
O5	C17	1.419218
O6	C15	1.199226
O7	C23	1.356425
O7	C26	1.374202
N8	C20	1.148645
C9	C11	1.517486
C9	C13	1.511231
C9	C10	1.491646
C9	C12	1.509341
C10	C11	1.512754
C10	C14	1.479608
C10	H32	1.087516
C11	H33	1.083759
C11	C15	1.476957
C12	H35	1.091013
C12	H36	1.086219
C12	H34	1.091251
C13	H37	1.090556
C13	H39	1.091680
C13	H38	1.090574
C14	C16	1.326489
C14	H40	1.083843
C16	C18	1.501048
C17	C20	1.469886
C17	H41	1.094859
C17	C19	1.507680
C19	C22	1.382907
C19	C21	1.390249
C21	C23	1.385569
C21	H42	1.082299
C22	C24	1.390657
C22	H43	1.082426
C23	C25	1.394106
C24	H44	1.081612
C24	C25	1.380772
C25	H45	1.081977
C26	C27	1.384700
C26	C28	1.386983
C27	H46	1.082121
C27	C29	1.387855
C28	C30	1.386085
C28	H47	1.082424
C29	C31	1.386670
C29	H48	1.081750
C30	C31	1.387725
C30	H49	1.081515
C31	H50	1.081439

Total SCF energy

	Value	Units
Total Energy	-1928.16041157	Eh
Nuclear Repulsion	3310.84783309	Eh
Electronic Energy	-5239.00824466	Eh
One Electron Energy	-9228.97025307	Eh
Two Electron Energy	3989.96200841	Eh
Potential Energy	-3849.84511388	Eh
Kinetic Energy	1921.68470231	Eh
Virial Ratio	2.00336981
Dispersion correction	-0.028282754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.67522	24.62418	-0.05104
y	-11.12758	10.36148	-0.76609
z	12.18394	-10.36296	1.82097
μ [Debye]			5.02315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16041157	Eh
Final Single Point Energy	-1928.18869432
Nuclear Repulsion	3310.84783309	Eh
Dispersion correction	-0.028282754	Eh

Report data

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