Cyhalothrin_CONF9_water

Title:	Cyhalothrin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456083
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_CONF9_water
Cl	3.117815	-3.996042	1.101001
F	5.824111	-3.326366	0.005495
F	5.128375	-2.299367	-1.752945
F	4.676960	-4.383666	-1.465285
O	-1.616053	-0.458159	-1.394971
O	-1.410833	-1.675734	0.469837
O	-3.052225	3.385797	1.625721
N	-3.923740	0.120425	-3.670554
C	1.242149	0.054264	0.589412
C	1.564315	-1.384336	0.282673
C	0.518104	-0.656447	-0.534802
C	0.536843	0.336606	1.892738
C	2.183596	1.159124	0.177847
C	2.806863	-1.767013	-0.388586
C	-0.902377	-1.015340	-0.399225
C	3.534208	-2.844951	-0.118702
C	-3.024990	-0.587331	-1.321059
C	4.793483	-3.207789	-0.838204
C	-3.654257	0.298727	-0.264521
C	-3.511690	-0.193452	-2.644279
C	-3.003184	1.449150	0.164680
C	-4.904908	-0.041728	0.227103
C	-3.621123	2.259591	1.108382
C	-5.512861	0.786652	1.160582
C	-4.880255	1.934652	1.603376
C	-1.894429	3.897815	1.082300
C	-0.770216	3.955701	1.890399
C	-1.872746	4.394235	-0.213896
C	0.396225	4.519354	1.390375
C	-0.697463	4.942626	-0.705969
C	0.438822	5.006298	0.091460
H	1.175859	-2.095237	1.002466
H	0.811993	-0.347079	-1.531362
H	-0.043973	-0.504739	2.263465
H	1.276231	0.583593	2.656174
H	-0.129390	1.195385	1.791325
H	1.648939	2.110615	0.164074
H	3.002849	1.249903	0.892815
H	2.612352	1.013462	-0.812633
H	3.159474	-1.118560	-1.181768
H	-3.322773	-1.629227	-1.160006
H	-2.028584	1.705935	-0.228904
H	-5.399312	-0.942472	-0.113574
H	-6.489416	0.533304	1.550915
H	-5.352013	2.575919	2.336918
H	-0.808803	3.569576	2.901078
H	-2.760315	4.352422	-0.832979
H	1.275534	4.568336	2.019135
H	-0.673428	5.326220	-1.717428
H	1.351463	5.437691	-0.297399

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	1.728025
F2	C18	1.337192
F3	C18	1.331966
F4	C18	1.337720
O5	C17	1.416775
O5	C15	1.345843
O6	C15	1.204125
O7	C23	1.363681
O7	C26	1.377665
N8	C20	1.149584
C9	C12	1.508586
C9	C13	1.508782
C9	C10	1.505805
C9	C11	1.514334
C10	H32	1.083688
C10	C14	1.463201
C10	C11	1.514148
C11	H33	1.084072
C11	C15	1.471377
C12	H36	1.091628
C12	H35	1.091115
C12	H34	1.087496
C13	H37	1.091505
C13	H39	1.089082
C13	H38	1.091144
C14	C16	1.328088
C14	H40	1.083496
C16	C18	1.495028
C17	C19	1.515701
C17	C20	1.463875
C17	H41	1.095518
C19	C21	1.389814
C19	C22	1.386265
C21	C23	1.388970
C21	H42	1.081985
C22	H43	1.082514
C22	C24	1.388237
C23	C25	1.391409
C24	H44	1.081760
C24	C25	1.383532
C25	H45	1.082526
C26	C28	1.388174
C26	C27	1.385724
C27	H46	1.082614
C27	C29	1.388637
C28	C30	1.387140
C28	H47	1.082955
C29	H48	1.082092
C29	C31	1.387843
C30	H49	1.082022
C30	C31	1.389637
C31	H50	1.081769

Solvation input


CPCM Dielectric	-0.03949324Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17535855	Eh
Nuclear Repulsion	3185.19557129	Eh
Electronic Energy	-5113.37092984	Eh
One Electron Energy	-8976.60809426	Eh
Two Electron Energy	3863.23716442	Eh
Potential Energy	-3849.77510769	Eh
Kinetic Energy	1921.59974914	Eh
Virial Ratio	2.00342195
Dispersion correction	-0.028303409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.85287	29.18640	0.33352
y	40.61268	-39.00287	1.60981
z	10.64033	-9.75954	0.88080
μ [Debye]			4.74066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17535855	Eh
Final Single Point Energy	-1928.20366196
CPCM Dielectric	-0.03949324	Eh
Nuclear Repulsion	3185.19557129	Eh
Dispersion correction	-0.028303409	Eh

Report data

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