Cyfluthrin_beta_CONF11_water

Title:	Cyfluthrin_beta_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455611
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF11_water
Cl	-2.249829	-0.631251	2.585380
Cl	-4.503230	-1.162090	0.867161
F	3.387454	-2.840915	1.677480
O	1.180585	2.071051	-1.384827
O	1.136815	2.512401	0.801980
O	1.805135	-2.929392	-0.434170
N	3.882991	3.968798	-0.585015
C	-1.843547	3.304891	0.263764
C	-1.800748	1.887167	0.741888
C	-0.917050	2.322021	-0.424221
C	-1.306453	4.371752	1.185221
C	-3.002544	3.786902	-0.575104
C	-2.892620	0.940866	0.486405
C	0.538934	2.323960	-0.227333
C	-3.166727	-0.132180	1.217397
C	2.579156	1.821460	-1.311627
C	2.884232	0.586717	-0.494529
C	3.299633	3.018184	-0.867941
C	2.237120	-0.583712	-0.879733
C	3.728078	0.588841	0.603725
C	2.393218	-1.740834	-0.137296
C	3.918895	-0.578846	1.330413
C	3.240031	-1.718233	0.966622
C	0.609682	-2.951955	-1.119327
C	-0.460139	-2.142187	-0.758556
C	0.498585	-3.864051	-2.157546
C	-1.647350	-2.244229	-1.469326
C	-0.702109	-3.966944	-2.846977
C	-1.775028	-3.152800	-2.512467
H	-1.263420	1.742668	1.672091
H	-1.237703	2.001849	-1.408449
H	-0.580662	3.999454	1.903051
H	-0.844184	5.180580	0.617505
H	-2.133270	4.800059	1.752574
H	-2.722351	4.699666	-1.102249
H	-3.319494	3.064843	-1.325768
H	-3.861436	4.018372	0.056397
H	-3.538726	1.126253	-0.363063
H	2.876895	1.655457	-2.349560
H	1.598667	-0.586567	-1.754640
H	4.240056	1.488996	0.917054
H	4.572084	-0.593468	2.193148
H	-0.375120	-1.437144	0.059962
H	1.342281	-4.489718	-2.420827
H	-2.480059	-1.607613	-1.202986
H	-0.791007	-4.681453	-3.655240
H	-2.706463	-3.225765	-3.057799

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	C15	1.720800
Cl2	C15	1.723259
F3	C23	1.336962
O4	C16	1.422552
O4	C14	1.347394
O5	C14	1.205179
O6	C21	1.358914
O6	C24	1.378063
N7	C18	1.150661
C8	C9	1.496788
C8	C11	1.508557
C8	C10	1.515834
C8	C12	1.509738
C9	H30	1.083918
C9	C10	1.526378
C9	C13	1.467291
C10	H31	1.083528
C10	C14	1.469237
C11	H32	1.086581
C11	H33	1.090961
C11	H34	1.090396
C12	H37	1.090902
C12	H35	1.090655
C12	H36	1.088725
C13	C15	1.326993
C13	H38	1.083244
C16	C17	1.511724
C16	H39	1.092479
C16	C18	1.465637
C17	C19	1.391776
C17	C20	1.385006
C19	H40	1.083094
C19	C21	1.383658
C20	H41	1.081931
C20	C22	1.388517
C21	C23	1.391488
C22	C23	1.375283
C22	H42	1.082211
C24	C25	1.389387
C24	C26	1.386420
C25	H43	1.083645
C25	C27	1.387471
C26	H44	1.082866
C26	C28	1.388369
C27	H45	1.081490
C27	C29	1.389225
C28	H46	1.082458
C28	C29	1.387762
C29	H47	1.081796

Solvation input


CPCM Dielectric	-0.04005119Eh
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	-2149.92360086	Eh
Nuclear Repulsion	3098.58053701	Eh
Electronic Energy	-5248.50413787	Eh
One Electron Energy	-9110.30500928	Eh
Two Electron Energy	3861.80087141	Eh
Potential Energy	-4293.36735877	Eh
Kinetic Energy	2143.44375791	Eh
Virial Ratio	2.00302310
Dispersion correction	-0.028061282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85977	3.01310	-1.84667
y	21.04821	-20.96160	0.08661
z	-15.46810	13.24869	-2.21940
μ [Debye]			7.34198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92360086	Eh
Final Single Point Energy	-2149.95166214
CPCM Dielectric	-0.04005119	Eh
Nuclear Repulsion	3098.58053701	Eh
Dispersion correction	-0.028061282	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License