Cyhalothrin_CONF56_gas

Title:	Cyhalothrin_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455810
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_CONF56_gas
Cl	2.638889	-4.759161	-0.316355
F	4.794291	-4.000309	-2.343270
F	5.568564	-4.202046	-0.349204
F	5.447961	-2.256592	-1.261682
O	-1.231165	0.049613	-1.355322
O	-1.399932	-1.860128	-0.201132
O	-3.596182	3.492686	1.776350
N	-3.071758	1.525522	-3.675426
C	1.226510	-0.680284	1.092595
C	1.540009	-1.853922	0.204475
C	0.698570	-0.710085	-0.324594
C	0.305086	-0.920400	2.263597
C	2.280239	0.363030	1.380463
C	2.880409	-2.076269	-0.344339
C	-0.736591	-0.943144	-0.596115
C	3.437591	-3.257867	-0.586055
C	-2.636364	0.028689	-1.579178
C	4.822353	-3.428829	-1.138717
C	-3.397791	0.537622	-0.378954
C	-2.863023	0.873587	-2.753566
C	-3.107715	1.801053	0.124587
C	-4.363596	-0.256533	0.215530
C	-3.795274	2.261852	1.237862
C	-5.058017	0.225002	1.316430
C	-4.775842	1.475068	1.834090
C	-2.390650	4.120399	1.624786
C	-1.208187	3.519455	2.038195
C	-2.386889	5.402512	1.099842
C	-0.016693	4.216406	1.919150
C	-1.188124	6.092593	0.994484
C	-0.000206	5.502713	1.398003
H	0.974581	-2.751112	0.427615
H	1.176700	-0.017643	-1.008332
H	0.893617	-1.194702	3.140091
H	-0.250271	-0.012838	2.509354
H	-0.416012	-1.713828	2.086057
H	2.895483	0.608011	0.515639
H	1.804594	1.290716	1.703202
H	2.944226	0.033831	2.180769
H	3.477660	-1.201809	-0.569620
H	-2.972761	-0.983443	-1.825728
H	-2.359981	2.421374	-0.355068
H	-4.568463	-1.246687	-0.169023
H	-5.815933	-0.387507	1.785427
H	-5.307393	1.853197	2.697296
H	-1.221663	2.520360	2.455903
H	-3.318383	5.854058	0.784808
H	0.905190	3.753193	2.246262
H	-1.185748	7.095533	0.589112
H	0.932542	6.043133	1.312383

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	1.721786
F2	C18	1.333538
F3	C18	1.333426
F4	C18	1.334408
O5	C17	1.423072
O5	C15	1.344085
O6	C15	1.198705
O7	C23	1.358146
O7	C26	1.367590
N8	C20	1.148223
C9	C11	1.512625
C9	C13	1.510535
C9	C10	1.504814
C9	C12	1.509279
C10	C11	1.515354
C10	C14	1.465369
C10	H32	1.083721
C11	H33	1.084243
C11	C15	1.479097
C12	H36	1.086752
C12	H34	1.090803
C12	H35	1.092010
C13	H37	1.089248
C13	H38	1.091329
C13	H39	1.090752
C14	C16	1.328553
C14	H40	1.082654
C16	C18	1.500743
C17	C19	1.509742
C17	H41	1.094697
C17	C20	1.464382
C19	C22	1.384512
C19	C21	1.390667
C21	C23	1.387247
C21	H42	1.083500
C22	H43	1.081784
C22	C24	1.387832
C23	C25	1.391413
C24	C25	1.382121
C24	H44	1.081463
C25	H45	1.081967
C26	C27	1.389338
C26	C28	1.385422
C27	H46	1.082983
C27	C29	1.385486
C28	H47	1.082045
C28	C30	1.387209
C29	C31	1.387967
C29	H48	1.082329
C30	H49	1.081767
C30	C31	1.386339
C31	H50	1.081390

Total SCF energy

	Value	Units
Total Energy	-1928.16465251	Eh
Nuclear Repulsion	3135.89543435	Eh
Electronic Energy	-5064.06008686	Eh
One Electron Energy	-8878.16205089	Eh
Two Electron Energy	3814.10196404	Eh
Potential Energy	-3849.83494890	Eh
Kinetic Energy	1921.67029639	Eh
Virial Ratio	2.00337954
Dispersion correction	-0.026188737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.72335	28.71746	-0.00588
y	37.61178	-36.89734	0.71444
z	22.72872	-21.08828	1.64044
μ [Debye]			4.54798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16465251	Eh
Final Single Point Energy	-1928.19084125
Nuclear Repulsion	3135.89543435	Eh
Dispersion correction	-0.026188737	Eh

Report data

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