Cyhalothrin_CONF345_water

Title:	Cyhalothrin_CONF345_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456046
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_CONF345_water
Cl	2.894079	-0.367032	2.307706
F	5.519291	-1.763001	2.031633
F	4.727976	-3.671816	1.430926
F	4.247195	-2.858525	3.365558
O	-1.484226	-1.162055	0.037673
O	-2.010849	-3.260423	-0.493481
O	-2.399020	3.982025	-0.309484
N	-4.388149	-1.132119	-1.747908
C	1.080826	-1.718418	-1.575497
C	1.340808	-1.694652	-0.093026
C	0.254845	-2.595390	-0.659491
C	0.505279	-0.469713	-2.199663
C	2.025882	-2.448542	-2.499334
C	2.519192	-2.333326	0.493901
C	-1.177006	-2.395130	-0.373547
C	3.240144	-1.856957	1.502631
C	-2.844057	-0.878146	0.350288
C	4.435555	-2.545075	2.078423
C	-2.879174	0.537345	0.862457
C	-3.691495	-1.038289	-0.837483
C	-2.658641	1.591814	-0.018148
C	-3.058240	0.766047	2.217051
C	-2.596257	2.885158	0.477591
C	-3.010688	2.069353	2.695644
C	-2.772877	3.127456	1.837077
C	-1.869684	3.838559	-1.573514
C	-2.585623	4.366734	-2.635363
C	-0.634639	3.235080	-1.772128
C	-2.056634	4.288758	-3.916922
C	-0.125213	3.149847	-3.059433
C	-0.832213	3.673538	-4.134666
H	0.992504	-0.800155	0.408353
H	0.498906	-3.650159	-0.714484
H	-0.038149	0.158025	-1.497749
H	1.319147	0.131740	-2.607850
H	-0.163635	-0.720523	-3.024431
H	2.373590	-3.398647	-2.097047
H	1.527536	-2.659653	-3.446494
H	2.899938	-1.832207	-2.714496
H	2.826884	-3.281976	0.071001
H	-3.215987	-1.566323	1.114893
H	-2.537068	1.397163	-1.076921
H	-3.227575	-0.061966	2.892750
H	-3.149000	2.261425	3.750944
H	-2.726949	4.141823	2.212230
H	-3.544563	4.837889	-2.461246
H	-0.075599	2.833836	-0.935990
H	-2.612441	4.703553	-4.747278
H	0.833443	2.673971	-3.219319
H	-0.427556	3.605889	-5.135564

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	1.728521
F2	C18	1.337278
F3	C18	1.332031
F4	C18	1.338076
O5	C17	1.423894
O5	C15	1.335650
O6	C15	1.207647
O7	C26	1.377879
O7	C23	1.364370
N8	C20	1.150219
C9	C10	1.505283
C9	C12	1.510001
C9	C13	1.509863
C9	C11	1.513404
C10	H32	1.082969
C10	C11	1.520371
C10	C14	1.463208
C11	H33	1.084033
C11	C15	1.473793
C12	H35	1.091212
C12	H36	1.091143
C12	H34	1.087222
C13	H39	1.090934
C13	H37	1.088777
C13	H38	1.090884
C14	H40	1.083262
C14	C16	1.328245
C16	C18	1.494674
C17	C19	1.505711
C17	H41	1.093865
C17	C20	1.467855
C19	C22	1.385386
C19	C21	1.391404
C21	H42	1.083360
C21	C23	1.386502
C22	C24	1.389215
C22	H43	1.082058
C23	C25	1.392158
C24	C25	1.383211
C24	H44	1.081517
C25	H45	1.082492
C26	C28	1.388874
C26	C27	1.385302
C27	C29	1.388634
C27	H46	1.082529
C28	C30	1.387059
C28	H47	1.082889
C29	C31	1.387485
C29	H48	1.081881
C30	H49	1.082147
C30	C31	1.389326
C31	H50	1.081721

Solvation input


CPCM Dielectric	-0.04313003Eh
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	-1928.17480308	Eh
Nuclear Repulsion	3191.81426170	Eh
Electronic Energy	-5119.98906479	Eh
One Electron Energy	-8989.71339264	Eh
Two Electron Energy	3869.72432786	Eh
Potential Energy	-3849.77690810	Eh
Kinetic Energy	1921.60210501	Eh
Virial Ratio	2.00342043
Dispersion correction	-0.026936465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.49716	26.59605	1.09890
y	17.06196	-16.26824	0.79372
z	-31.15355	31.11332	-0.04023
μ [Debye]			3.44709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17480308	Eh
Final Single Point Energy	-1928.20173955
CPCM Dielectric	-0.04313003	Eh
Nuclear Repulsion	3191.8142617	Eh
Dispersion correction	-0.026936465	Eh

Report data

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