Cyhalothrin_CONF38_water

Title:	Cyhalothrin_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456053
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_CONF38_water
Cl	2.432119	0.743818	1.449223
F	5.219726	-0.307571	1.578278
F	4.700625	-2.363977	1.945169
F	4.157564	-0.840232	3.365680
O	-1.779005	-1.403765	0.318516
O	-2.190160	-3.590860	0.198442
O	-2.129875	3.506075	-0.871706
N	-4.404420	-1.767612	-1.807262
C	0.746491	-2.416811	-1.276980
C	1.028429	-1.686400	0.012512
C	0.052641	-2.845379	-0.003300
C	-0.007897	-1.658120	-2.341670
C	1.756261	-3.384575	-1.843640
C	2.295062	-1.856233	0.722366
C	-1.401958	-2.677627	0.182835
C	2.967257	-0.898335	1.349871
C	-3.168113	-1.115359	0.406465
C	4.264532	-1.110821	2.059478
C	-3.287009	0.369750	0.629914
C	-3.845321	-1.504147	-0.836993
C	-2.682214	1.232560	-0.276702
C	-3.949889	0.857886	1.744036
C	-2.709081	2.595982	-0.033397
C	-4.001330	2.230566	1.952540
C	-3.374388	3.101567	1.078450
C	-1.038023	3.149996	-1.630225
C	-1.019703	3.574386	-2.949710
C	0.034668	2.448296	-1.092463
C	0.086232	3.292605	-3.740454
C	1.123983	2.156344	-1.900149
C	1.156636	2.576762	-3.223605
H	0.589552	-0.697849	0.069809
H	0.407265	-3.784392	0.407420
H	-0.663796	-0.885467	-1.943532
H	0.700779	-1.167353	-3.010699
H	-0.611297	-2.340365	-2.942927
H	1.265445	-4.066059	-2.539853
H	2.531410	-2.849186	-2.394130
H	2.241649	-3.993329	-1.082164
H	2.723652	-2.851097	0.738458
H	-3.634111	-1.664392	1.229840
H	-2.186949	0.837752	-1.156119
H	-4.414785	0.177788	2.445746
H	-4.517462	2.624492	2.817461
H	-3.396638	4.169434	1.254180
H	-1.860349	4.124600	-3.352740
H	0.025339	2.129409	-0.057672
H	0.102437	3.629044	-4.768682
H	1.959040	1.606720	-1.485642
H	2.013013	2.351704	-3.844887

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	1.730003
F2	C18	1.337595
F3	C18	1.331782
F4	C18	1.338217
O5	C17	1.421455
O5	C15	1.335402
O6	C15	1.206441
O7	C23	1.366203
O7	C26	1.376330
N8	C20	1.150403
C9	C11	1.512402
C9	C13	1.509075
C9	C10	1.508568
C9	C12	1.509397
C10	C11	1.515138
C10	C14	1.461881
C10	H32	1.083111
C11	H33	1.084525
C11	C15	1.476023
C12	H34	1.088903
C12	H36	1.091357
C12	H35	1.091180
C13	H38	1.091117
C13	H39	1.089049
C13	H37	1.090886
C14	H40	1.083376
C14	C16	1.327847
C16	C18	1.493859
C17	C19	1.506524
C17	H41	1.093864
C17	C20	1.468317
C19	C22	1.385263
C19	C21	1.390025
C21	H42	1.083760
C21	C23	1.385222
C22	C24	1.389378
C22	H43	1.082155
C23	C25	1.390846
C24	H44	1.081507
C24	C25	1.384100
C25	H45	1.082458
C26	C28	1.390049
C26	C27	1.386176
C27	H46	1.082522
C27	C29	1.388441
C28	C30	1.387155
C28	H47	1.082852
C29	H48	1.081992
C29	C31	1.387562
C30	H49	1.082230
C30	C31	1.389012
C31	H50	1.081676

Solvation input


CPCM Dielectric	-0.04233383Eh
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	-1928.17492359	Eh
Nuclear Repulsion	3286.15840184	Eh
Electronic Energy	-5214.33332543	Eh
One Electron Energy	-9178.22230029	Eh
Two Electron Energy	3963.88897486	Eh
Potential Energy	-3849.77927757	Eh
Kinetic Energy	1921.60435398	Eh
Virial Ratio	2.00341931
Dispersion correction	-0.029444414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.97068	23.82194	0.85126
y	0.17682	0.11191	0.28873
z	-26.72367	27.08230	0.35863
μ [Debye]			2.45993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17492359	Eh
Final Single Point Energy	-1928.204368
CPCM Dielectric	-0.04233383	Eh
Nuclear Repulsion	3286.15840184	Eh
Dispersion correction	-0.029444414	Eh

Report data

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