Cyhalothrin_CONF40_water

Title:	Cyhalothrin_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456057
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_CONF40_water
Cl	4.523065	-0.768049	0.384418
F	4.428861	-4.519591	-0.597513
F	5.373865	-3.562163	1.084679
F	5.976208	-3.057682	-0.912461
O	-1.913561	-1.523425	0.447337
O	-0.449407	0.133396	0.787560
O	-3.484209	3.979067	-0.088547
N	-4.809143	-2.445152	1.731142
C	0.695905	-1.248108	-1.843289
C	1.626590	-1.379697	-0.665324
C	0.174295	-1.773809	-0.523474
C	0.345802	0.145715	-2.302317
C	0.768183	-2.239563	-2.977866
C	2.644458	-2.429255	-0.612840
C	-0.713152	-0.939310	0.305673
C	3.893244	-2.271592	-0.189105
C	-2.928296	-0.750144	1.087332
C	4.914955	-3.360864	-0.155880
C	-3.444663	0.327697	0.166272
C	-3.976179	-1.709738	1.435545
C	-3.260866	1.656565	0.513465
C	-4.030511	-0.014344	-1.047817
C	-3.641328	2.650794	-0.378542
C	-4.432423	0.990076	-1.912956
C	-4.229072	2.324855	-1.590839
C	-2.347677	4.399561	0.561228
C	-2.496504	5.418268	1.490547
C	-1.092733	3.875498	0.273663
C	-1.376357	5.917074	2.140373
C	0.015807	4.375736	0.941407
C	-0.118182	5.394110	1.876050
H	1.894175	-0.439124	-0.198372
H	-0.052328	-2.834123	-0.509353
H	0.396954	0.890930	-1.510704
H	1.040365	0.455719	-3.084487
H	-0.660243	0.167933	-2.725162
H	-0.157476	-2.212605	-3.554480
H	1.586500	-1.984196	-3.652986
H	0.914212	-3.265636	-2.643608
H	2.354426	-3.418282	-0.947058
H	-2.564070	-0.316518	2.023634
H	-2.811823	1.907667	1.466496
H	-4.173983	-1.052712	-1.320314
H	-4.893816	0.735128	-2.857304
H	-4.524940	3.108075	-2.276723
H	-3.480294	5.818227	1.700554
H	-0.970052	3.088752	-0.460370
H	-1.493383	6.712504	2.864423
H	0.992596	3.964940	0.722284
H	0.751602	5.778225	2.391642

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	1.728075
F2	C18	1.331907
F3	C18	1.337949
F4	C18	1.338130
O5	C15	1.342476
O5	C17	1.427321
O6	C15	1.205187
O7	C26	1.375037
O7	C23	1.368610
N8	C20	1.149800
C9	C11	1.513390
C9	C10	1.507014
C9	C12	1.508649
C9	C13	1.508467
C10	C11	1.511491
C10	H32	1.083662
C10	C14	1.463004
C11	H33	1.084354
C11	C15	1.473579
C12	H34	1.088399
C12	H35	1.091013
C12	H36	1.091521
C13	H38	1.091165
C13	H37	1.090896
C13	H39	1.088981
C14	C16	1.328110
C14	H40	1.083510
C16	C18	1.493824
C17	H41	1.094237
C17	C20	1.462919
C17	C19	1.508883
C19	C21	1.385718
C19	C22	1.390763
C21	C23	1.388855
C21	H42	1.083033
C22	H43	1.083073
C22	C24	1.385229
C23	C25	1.386125
C24	H44	1.081515
C24	C25	1.388073
C25	H45	1.082316
C26	C27	1.386920
C26	C28	1.390043
C27	C29	1.387736
C27	H46	1.082549
C28	H47	1.082970
C28	C30	1.387437
C29	H48	1.081967
C29	C31	1.387935
C30	C31	1.388739
C30	H49	1.082074
C31	H50	1.081621

Solvation input


CPCM Dielectric	-0.03896894Eh
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	-1928.17553156	Eh
Nuclear Repulsion	3138.09584499	Eh
Electronic Energy	-5066.27137655	Eh
One Electron Energy	-8882.75389553	Eh
Two Electron Energy	3816.48251899	Eh
Potential Energy	-3849.78346595	Eh
Kinetic Energy	1921.60793439	Eh
Virial Ratio	2.00341776
Dispersion correction	-0.026382493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.88542	35.80118	-0.08424
y	26.87127	-26.33174	0.53953
z	-13.53736	11.85400	-1.68336
μ [Debye]			4.49827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17553156	Eh
Final Single Point Energy	-1928.20191405
CPCM Dielectric	-0.03896894	Eh
Nuclear Repulsion	3138.09584499	Eh
Dispersion correction	-0.026382493	Eh

Report data

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