Cyhalothrin_CONF113_water

Title:	Cyhalothrin_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456007
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_CONF113_water
Cl	4.619524	-2.336695	1.039819
F	4.641827	-5.373127	0.748922
F	5.926794	-4.400831	-0.666904
F	4.120737	-5.357898	-1.341523
O	-1.653559	-1.562009	-0.185762
O	-0.096828	-0.334035	0.848296
O	-3.327486	3.770478	1.607169
N	-4.826658	-2.329209	0.231011
C	1.423377	-1.087080	-1.841935
C	2.016770	-1.801080	-0.656745
C	0.523342	-1.857623	-0.899855
C	1.454041	0.420283	-1.819969
C	1.570486	-1.661555	-3.229559
C	2.787840	-3.031905	-0.819611
C	-0.388141	-1.161523	0.022665
C	3.896020	-3.347998	-0.160114
C	-2.662153	-0.904550	0.569738
C	4.644563	-4.624355	-0.360592
C	-2.906080	0.511199	0.101855
C	-3.864804	-1.715385	0.375376
C	-2.966441	1.529569	1.038858
C	-3.068519	0.783821	-1.251514
C	-3.215029	2.830523	0.622186
C	-3.303800	2.089409	-1.652536
C	-3.387185	3.118694	-0.725239
C	-2.934408	5.068167	1.384878
C	-3.751530	6.067453	1.892281
C	-1.741671	5.379242	0.744221
C	-3.369208	7.394718	1.757629
C	-1.378594	6.711432	0.606355
C	-2.186657	7.722919	1.109147
H	2.327189	-1.149640	0.151795
H	0.131673	-2.784141	-1.303747
H	1.453370	0.838782	-0.816068
H	2.361054	0.768262	-2.316352
H	0.601438	0.831803	-2.362558
H	0.820225	-1.224931	-3.890167
H	2.552894	-1.424000	-3.640170
H	1.441841	-2.742302	-3.263243
H	2.420690	-3.750639	-1.542249
H	-2.428032	-0.918555	1.639190
H	-2.827338	1.316377	2.091877
H	-3.019588	-0.008125	-1.988139
H	-3.436789	2.313054	-2.702418
H	-3.589057	4.128117	-1.059065
H	-4.674768	5.807145	2.394246
H	-1.097103	4.599364	0.358792
H	-4.005392	8.173238	2.157550
H	-0.450890	6.956535	0.106126
H	-1.893932	8.758499	0.999773

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	1.728014
F2	C18	1.338540
F3	C18	1.337126
F4	C18	1.332180
O5	C17	1.421371
O5	C15	1.343545
O6	C15	1.204685
O7	C23	1.366145
O7	C26	1.374016
N8	C20	1.150124
C9	C13	1.509027
C9	C12	1.507835
C9	C11	1.513709
C9	C10	1.505519
C10	C11	1.514142
C10	C14	1.461508
C10	H32	1.083730
C11	H33	1.083960
C11	C15	1.471869
C12	H34	1.087639
C12	H35	1.090944
C12	H36	1.091184
C13	H38	1.090944
C13	H37	1.090841
C13	H39	1.088898
C14	H40	1.083321
C14	C16	1.327748
C16	C18	1.493183
C17	H41	1.094868
C17	C20	1.463420
C17	C19	1.510881
C19	C22	1.390078
C19	C21	1.385170
C21	C23	1.388486
C21	H42	1.083351
C22	H43	1.082677
C22	C24	1.385906
C23	C25	1.388609
C24	H44	1.081645
C24	C25	1.387898
C25	H45	1.082186
C26	C27	1.386982
C26	C28	1.389183
C27	C29	1.387780
C27	H46	1.082635
C28	H47	1.082697
C28	C30	1.387646
C29	H48	1.082017
C29	C31	1.388046
C30	C31	1.388838
C30	H49	1.082099
C31	H50	1.081701

Solvation input


CPCM Dielectric	-0.04019374Eh
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	-1928.17584390	Eh
Nuclear Repulsion	3033.93470540	Eh
Electronic Energy	-4962.11054930	Eh
One Electron Energy	-8674.54245839	Eh
Two Electron Energy	3712.43190909	Eh
Potential Energy	-3849.78906732	Eh
Kinetic Energy	1921.61322342	Eh
Virial Ratio	2.00341516
Dispersion correction	-0.024460918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.60451	32.83687	0.23236
y	45.79659	-43.96890	1.82769
z	-14.22277	12.34896	-1.87381
μ [Debye]			6.67948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1758439	Eh
Final Single Point Energy	-1928.20030482
CPCM Dielectric	-0.04019374	Eh
Nuclear Repulsion	3033.9347054	Eh
Dispersion correction	-0.024460918	Eh

Report data

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