Cyhalothrin_CONF15_octanol

Title:	Cyhalothrin_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455873
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_CONF15_octanol
Cl	2.359088	0.306909	-1.714210
F	4.318577	-1.003553	1.363253
F	3.655758	1.009469	0.966408
F	4.996535	0.033105	-0.393728
O	-2.395018	-2.133315	0.902412
O	-2.018923	-1.877286	-1.282052
O	-0.975014	2.618965	1.314948
N	-5.293825	-2.575041	-0.846290
C	0.482727	-3.725582	-0.692364
C	0.887823	-2.281509	-0.706691
C	-0.290471	-2.736446	0.149249
C	-0.101570	-4.291928	-1.962098
C	1.294739	-4.733827	0.084354
C	2.074959	-1.774654	-0.018936
C	-1.623005	-2.217312	-0.199134
C	2.763422	-0.692210	-0.365693
C	-3.612958	-1.423414	0.793341
C	3.938400	-0.168393	0.396850
C	-3.413322	0.054427	0.508442
C	-4.524708	-2.070591	-0.158550
C	-2.262690	0.679013	0.977407
C	-4.385070	0.801298	-0.142533
C	-2.095772	2.040313	0.785998
C	-4.207184	2.167274	-0.315932
C	-3.064753	2.799286	0.145042
C	-0.030952	3.183628	0.505407
C	0.996451	3.855416	1.161017
C	-0.040358	3.094840	-0.880473
C	2.009352	4.447030	0.425097
C	0.979516	3.702339	-1.603181
C	2.004817	4.380417	-0.963084
H	0.600086	-1.746010	-1.603974
H	-0.105596	-2.803881	1.215063
H	0.700179	-4.711479	-2.572201
H	-0.802271	-5.098017	-1.738578
H	-0.618329	-3.552066	-2.568662
H	0.690098	-5.618122	0.291581
H	2.164034	-5.053195	-0.492893
H	1.649383	-4.355272	1.042243
H	2.408992	-2.314984	0.858573
H	-4.076592	-1.531955	1.778379
H	-1.489985	0.130845	1.501974
H	-5.288950	0.336218	-0.515165
H	-4.971940	2.744616	-0.818167
H	-2.931346	3.865394	0.010736
H	0.998365	3.908487	2.242788
H	-0.818644	2.559693	-1.408136
H	2.805367	4.966656	0.942924
H	0.966792	3.633923	-2.683488
H	2.793441	4.849073	-1.536791

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	1.726332
F2	C18	1.332652
F3	C18	1.338522
F4	C18	1.336138
O5	C17	1.413943
O5	C15	1.347762
O6	C15	1.202115
O7	C26	1.365816
O7	C23	1.367744
N8	C20	1.148476
C9	C10	1.499885
C9	C13	1.509706
C9	C12	1.508103
C9	C11	1.511469
C10	C14	1.462601
C10	H32	1.083821
C10	C11	1.525771
C11	H33	1.083829
C11	C15	1.471910
C12	H35	1.091202
C12	H36	1.087362
C12	H34	1.091352
C13	H39	1.089324
C13	H37	1.091106
C13	H38	1.091276
C14	H40	1.083308
C14	C16	1.328874
C16	C18	1.495470
C17	C19	1.518234
C17	C20	1.468408
C17	H41	1.094092
C19	C21	1.390680
C19	C22	1.387760
C21	C23	1.384788
C21	H42	1.082927
C22	C24	1.388381
C22	H43	1.082660
C23	C25	1.387728
C24	H44	1.081857
C24	C25	1.384588
C25	H45	1.082784
C26	C27	1.391647
C26	C28	1.388753
C27	C29	1.384758
C27	H46	1.083074
C28	H47	1.081915
C28	C30	1.389786
C29	H48	1.082495
C29	C31	1.389786
C30	C31	1.385913
C30	H49	1.082546
C31	H50	1.081992

Solvation input


CPCM Dielectric	-0.03585785Eh
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	-1928.18629495	Eh
Nuclear Repulsion	3313.15936943	Eh
Electronic Energy	-5241.34566438	Eh
One Electron Energy	-9234.04884368	Eh
Two Electron Energy	3992.70317930	Eh
Potential Energy	-3849.79936517	Eh
Kinetic Energy	1921.61307022	Eh
Virial Ratio	2.00342068
Dispersion correction	-0.027712197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.82695	21.29130	0.46435
y	-9.80676	9.23693	-0.56983
z	-3.57565	4.92351	1.34785
μ [Debye]			3.90233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18629495	Eh
Final Single Point Energy	-1928.21400715
CPCM Dielectric	-0.03585785	Eh
Nuclear Repulsion	3313.15936943	Eh
Dispersion correction	-0.027712197	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License